rcsb.exdb 1.31__py3-none-any.whl → 1.32__py3-none-any.whl

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Files changed (41) hide show
  1. {rcsb_exdb-1.31.dist-info → rcsb_exdb-1.32.dist-info}/METADATA +1 -1
  2. {rcsb_exdb-1.31.dist-info → rcsb_exdb-1.32.dist-info}/RECORD +4 -41
  3. rcsb/exdb/tests/TEST-EXDB-CLI-EXEC.sh +0 -19
  4. rcsb/exdb/tests/TEST-EXDB-CLI-REFSEQ-EXEC.sh +0 -12
  5. rcsb/exdb/tests/__init__.py +0 -0
  6. rcsb/exdb/tests/fixtureDictMethodResourceProvider.py +0 -104
  7. rcsb/exdb/tests/fixturePdbxLoader.py +0 -298
  8. rcsb/exdb/tests/test-data/components-abbrev.cif +0 -2739
  9. rcsb/exdb/tests/test-data/prdcc-abbrev.cif +0 -9171
  10. rcsb/exdb/tests/testAnnotationExtractor.py +0 -79
  11. rcsb/exdb/tests/testBranchedEntityExtractor.py +0 -81
  12. rcsb/exdb/tests/testChemRefLoader.py +0 -106
  13. rcsb/exdb/tests/testChemRefMappingProvider.py +0 -95
  14. rcsb/exdb/tests/testCitationAdapter.py +0 -97
  15. rcsb/exdb/tests/testCitationExtractor.py +0 -93
  16. rcsb/exdb/tests/testCitationUtils.py +0 -92
  17. rcsb/exdb/tests/testEntryInfoEtlWorkflow.py +0 -70
  18. rcsb/exdb/tests/testEntryInfoProvider.py +0 -97
  19. rcsb/exdb/tests/testGlycanEtlWorkflow.py +0 -70
  20. rcsb/exdb/tests/testGlycanProvider.py +0 -98
  21. rcsb/exdb/tests/testGlycanUtils.py +0 -64
  22. rcsb/exdb/tests/testLigandNeighborMappingProvider.py +0 -90
  23. rcsb/exdb/tests/testObjectExtractor.py +0 -342
  24. rcsb/exdb/tests/testObjectTransformer.py +0 -83
  25. rcsb/exdb/tests/testObjectUpdater.py +0 -120
  26. rcsb/exdb/tests/testPolymerEntityExtractor.py +0 -93
  27. rcsb/exdb/tests/testPubChemDataCacheProvider.py +0 -124
  28. rcsb/exdb/tests/testPubChemEtlWorkflow.py +0 -134
  29. rcsb/exdb/tests/testPubChemEtlWrapper.py +0 -155
  30. rcsb/exdb/tests/testPubChemIndexCacheProvider.py +0 -123
  31. rcsb/exdb/tests/testReferenceSequenceAnnotationAdapter.py +0 -106
  32. rcsb/exdb/tests/testReferenceSequenceAssignmentAdapter.py +0 -121
  33. rcsb/exdb/tests/testReferenceSequenceAssignmentAdapterValidate.py +0 -122
  34. rcsb/exdb/tests/testReferenceSequenceAssignmentProvider.py +0 -117
  35. rcsb/exdb/tests/testReferenceSequenceCacheProvider.py +0 -94
  36. rcsb/exdb/tests/testTaxonomyExtractor.py +0 -75
  37. rcsb/exdb/tests/testTreeNodeListWorker.py +0 -111
  38. rcsb/exdb/tests/testUniProtCoreEtlWorker.py +0 -99
  39. rcsb/exdb/tests/testUniProtExtractor.py +0 -77
  40. {rcsb_exdb-1.31.dist-info → rcsb_exdb-1.32.dist-info}/WHEEL +0 -0
  41. {rcsb_exdb-1.31.dist-info → rcsb_exdb-1.32.dist-info}/licenses/LICENSE +0 -0
rcsb/exdb/tests/test-data/components-abbrev.cif DELETED
@@ -1,2739 +0,0 @@
1
- data_000
2
- #
3
- _chem_comp.id 000
4
- _chem_comp.name "methyl hydrogen carbonate"
5
- _chem_comp.type NON-POLYMER
6
- _chem_comp.pdbx_type ATOMP
7
- _chem_comp.formula "C2 H4 O3"
8
- _chem_comp.mon_nstd_parent_comp_id ?
9
- _chem_comp.pdbx_synonyms ?
10
- _chem_comp.pdbx_formal_charge 0
11
- _chem_comp.pdbx_initial_date 2010-04-27
12
- _chem_comp.pdbx_modified_date 2011-06-04
13
- _chem_comp.pdbx_ambiguous_flag N
14
- _chem_comp.pdbx_release_status REL
15
- _chem_comp.pdbx_replaced_by ?
16
- _chem_comp.pdbx_replaces ?
17
- _chem_comp.formula_weight 76.051
18
- _chem_comp.one_letter_code ?
19
- _chem_comp.three_letter_code 000
20
- _chem_comp.pdbx_model_coordinates_details ?
21
- _chem_comp.pdbx_model_coordinates_missing_flag N
22
- _chem_comp.pdbx_ideal_coordinates_details Corina
23
- _chem_comp.pdbx_ideal_coordinates_missing_flag N
24
- _chem_comp.pdbx_model_coordinates_db_code 3LIN
25
- _chem_comp.pdbx_subcomponent_list ?
26
- _chem_comp.pdbx_processing_site RCSB
27
- #
28
- loop_
29
- _chem_comp_atom.comp_id
30
- _chem_comp_atom.atom_id
31
- _chem_comp_atom.alt_atom_id
32
- _chem_comp_atom.type_symbol
33
- _chem_comp_atom.charge
34
- _chem_comp_atom.pdbx_align
35
- _chem_comp_atom.pdbx_aromatic_flag
36
- _chem_comp_atom.pdbx_leaving_atom_flag
37
- _chem_comp_atom.pdbx_stereo_config
38
- _chem_comp_atom.model_Cartn_x
39
- _chem_comp_atom.model_Cartn_y
40
- _chem_comp_atom.model_Cartn_z
41
- _chem_comp_atom.pdbx_model_Cartn_x_ideal
42
- _chem_comp_atom.pdbx_model_Cartn_y_ideal
43
- _chem_comp_atom.pdbx_model_Cartn_z_ideal
44
- _chem_comp_atom.pdbx_component_atom_id
45
- _chem_comp_atom.pdbx_component_comp_id
46
- _chem_comp_atom.pdbx_ordinal
47
- 000 C C C 0 1 N N N 32.880 -0.090 51.314 -0.456 0.028 -0.001 C 000 1
48
- 000 O O O 0 1 N N N 32.160 0.180 50.105 -0.376 1.240 0.001 O 000 2
49
- 000 OA OA O 0 1 N N N 34.147 -0.940 51.249 0.662 -0.720 0.001 OA 000 3
50
- 000 CB CB C 0 1 N N N 33.872 -2.227 50.459 1.929 -0.010 -0.001 CB 000 4
51
- 000 OXT OXT O 0 1 N Y N 32.419 0.429 52.564 -1.663 -0.566 -0.000 OXT 000 5
52
- 000 HB HB H 0 1 N N N 34.788 -2.834 50.416 1.996 0.613 -0.892 HB 000 6
53
- 000 HBA HBA H 0 1 N N N 33.076 -2.800 50.957 1.995 0.618 0.888 HBA 000 7
54
- 000 HBB HBB H 0 1 N N N 33.555 -1.969 49.438 2.748 -0.730 0.002 HBB 000 8
55
- 000 HXT HXT H 0 1 N Y N 31.625 0.931 52.425 -2.438 0.013 0.002 HXT 000 9
56
- #
57
- loop_
58
- _chem_comp_bond.comp_id
59
- _chem_comp_bond.atom_id_1
60
- _chem_comp_bond.atom_id_2
61
- _chem_comp_bond.value_order
62
- _chem_comp_bond.pdbx_aromatic_flag
63
- _chem_comp_bond.pdbx_stereo_config
64
- _chem_comp_bond.pdbx_ordinal
65
- 000 C OXT SING N N 1
66
- 000 O C DOUB N N 2
67
- 000 OA C SING N N 3
68
- 000 CB OA SING N N 4
69
- 000 CB HB SING N N 5
70
- 000 CB HBA SING N N 6
71
- 000 CB HBB SING N N 7
72
- 000 OXT HXT SING N N 8
73
- #
74
- loop_
75
- _pdbx_chem_comp_descriptor.comp_id
76
- _pdbx_chem_comp_descriptor.type
77
- _pdbx_chem_comp_descriptor.program
78
- _pdbx_chem_comp_descriptor.program_version
79
- _pdbx_chem_comp_descriptor.descriptor
80
- 000 SMILES ACDLabs 12.01 "O=C(O)OC"
81
- 000 SMILES_CANONICAL CACTVS 3.370 "COC(O)=O"
82
- 000 SMILES CACTVS 3.370 "COC(O)=O"
83
- 000 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COC(=O)O"
84
- 000 SMILES "OpenEye OEToolkits" 1.7.0 "COC(=O)O"
85
- 000 InChI InChI 1.03 "InChI=1S/C2H4O3/c1-5-2(3)4/h1H3,(H,3,4)"
86
- 000 InChIKey InChI 1.03 CXHHBNMLPJOKQD-UHFFFAOYSA-N
87
- #
88
- loop_
89
- _pdbx_chem_comp_identifier.comp_id
90
- _pdbx_chem_comp_identifier.type
91
- _pdbx_chem_comp_identifier.program
92
- _pdbx_chem_comp_identifier.program_version
93
- _pdbx_chem_comp_identifier.identifier
94
- 000 "SYSTEMATIC NAME" ACDLabs 12.01 "methyl hydrogen carbonate"
95
- 000 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "methyl hydrogen carbonate"
96
- #
97
- loop_
98
- _pdbx_chem_comp_audit.comp_id
99
- _pdbx_chem_comp_audit.action_type
100
- _pdbx_chem_comp_audit.date
101
- _pdbx_chem_comp_audit.processing_site
102
- 000 "Create component" 2010-04-27 RCSB
103
- 000 "Modify descriptor" 2011-06-04 RCSB
104
- #
105
- data_001
106
- #
107
- _chem_comp.id 001
108
- _chem_comp.name "1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-PIPERIDINE-2-CARBOXYLIC ACID 4-PHENYL-1-(3-PYRIDIN-3-YL-PROPYL)-BUTYL ESTER"
109
- _chem_comp.type NON-POLYMER
110
- _chem_comp.pdbx_type HETAIN
111
- _chem_comp.formula "C35 H42 F2 N2 O6"
112
- _chem_comp.mon_nstd_parent_comp_id ?
113
- _chem_comp.pdbx_synonyms FKB-001
114
- _chem_comp.pdbx_formal_charge 0
115
- _chem_comp.pdbx_initial_date 2001-11-06
116
- _chem_comp.pdbx_modified_date 2011-06-04
117
- _chem_comp.pdbx_ambiguous_flag N
118
- _chem_comp.pdbx_release_status REL
119
- _chem_comp.pdbx_replaced_by ?
120
- _chem_comp.pdbx_replaces ?
121
- _chem_comp.formula_weight 624.715
122
- _chem_comp.one_letter_code ?
123
- _chem_comp.three_letter_code 001
124
- _chem_comp.pdbx_model_coordinates_details ?
125
- _chem_comp.pdbx_model_coordinates_missing_flag N
126
- _chem_comp.pdbx_ideal_coordinates_details ?
127
- _chem_comp.pdbx_ideal_coordinates_missing_flag N
128
- _chem_comp.pdbx_model_coordinates_db_code 1J4R
129
- _chem_comp.pdbx_subcomponent_list ?
130
- _chem_comp.pdbx_processing_site RCSB
131
- #
132
- loop_
133
- _chem_comp_atom.comp_id
134
- _chem_comp_atom.atom_id
135
- _chem_comp_atom.alt_atom_id
136
- _chem_comp_atom.type_symbol
137
- _chem_comp_atom.charge
138
- _chem_comp_atom.pdbx_align
139
- _chem_comp_atom.pdbx_aromatic_flag
140
- _chem_comp_atom.pdbx_leaving_atom_flag
141
- _chem_comp_atom.pdbx_stereo_config
142
- _chem_comp_atom.model_Cartn_x
143
- _chem_comp_atom.model_Cartn_y
144
- _chem_comp_atom.model_Cartn_z
145
- _chem_comp_atom.pdbx_model_Cartn_x_ideal
146
- _chem_comp_atom.pdbx_model_Cartn_y_ideal
147
- _chem_comp_atom.pdbx_model_Cartn_z_ideal
148
- _chem_comp_atom.pdbx_component_atom_id
149
- _chem_comp_atom.pdbx_component_comp_id
150
- _chem_comp_atom.pdbx_ordinal
151
- 001 C01 C01 C 0 1 Y N N 26.108 12.501 25.848 0.484 -0.006 -3.053 C01 001 1
152
- 001 C02 C02 C 0 1 Y N N 25.498 13.476 26.660 0.579 1.363 -3.213 C02 001 2
153
- 001 C03 C03 C 0 1 Y N N 26.077 13.812 27.910 1.689 1.916 -3.833 C03 001 3
154
- 001 C04 C04 C 0 1 Y N N 27.271 13.166 28.347 2.705 1.090 -4.300 C04 001 4
155
- 001 C05 C05 C 0 1 Y N N 27.879 12.190 27.538 2.609 -0.286 -4.132 C05 001 5
156
- 001 C06 C06 C 0 1 Y N N 27.300 11.861 26.289 1.495 -0.831 -3.510 C06 001 6
157
- 001 O03 O03 O 0 1 N N N 25.493 14.769 28.709 1.781 3.264 -3.990 O03 001 7
158
- 001 C07 C07 C 0 1 N N N 24.318 15.454 28.253 0.597 3.827 -3.422 C07 001 8
159
- 001 O04 O04 O 0 1 N N N 27.862 13.516 29.556 3.796 1.629 -4.910 O04 001 9
160
- 001 C08 C08 C 0 1 N N N 27.081 13.366 30.766 3.501 1.688 -6.307 C08 001 10
161
- 001 O05 O05 O 0 1 N N N 29.004 11.523 28.001 3.603 -1.098 -4.582 O05 001 11
162
- 001 C09 C09 C 0 1 N N N 29.839 10.812 27.079 3.214 -2.438 -4.272 C09 001 12
163
- 001 C10 C10 C 0 1 N N N 25.502 12.055 24.548 -0.724 -0.603 -2.378 C10 001 13
164
- 001 F10 F10 F 0 1 N N N 24.509 12.877 24.144 -1.837 0.211 -2.610 F10 001 14
165
- 001 F11 F11 F 0 1 N N N 24.945 10.855 24.781 -0.964 -1.880 -2.894 F11 001 15
166
- 001 C11 C11 C 0 1 N N N 26.460 11.880 23.441 -0.473 -0.700 -0.895 C11 001 16
167
- 001 O11 O11 O 0 1 N N N 26.822 10.747 23.163 -0.825 0.199 -0.160 O11 001 17
168
- 001 N12 N12 N 0 1 N N N 26.958 12.941 22.761 0.142 -1.785 -0.385 N12 001 18
169
- 001 C12 C12 C 0 1 N N N 26.680 14.371 23.122 0.658 -2.838 -1.270 C12 001 19
170
- 001 C13 C13 C 0 1 N N N 26.326 15.255 21.885 2.135 -3.077 -0.941 C13 001 20
171
- 001 C14 C14 C 0 1 N N N 27.344 15.061 20.741 2.279 -3.385 0.551 C14 001 21
172
- 001 C15 C15 C 0 1 N N N 27.564 13.571 20.408 1.790 -2.187 1.369 C15 001 22
173
- 001 C16 C16 C 0 1 N N S 27.938 12.754 21.659 0.314 -1.935 1.067 C16 001 23
174
- 001 C17 C17 C 0 1 N N N 29.320 13.158 22.147 -0.138 -0.679 1.766 C17 001 24
175
- 001 O17 O17 O 0 1 N N N 30.235 13.267 21.354 0.483 0.348 1.624 O17 001 25
176
- 001 O18 O18 O 0 1 N N N 29.567 13.406 23.456 -1.230 -0.700 2.546 O18 001 26
177
- 001 C18 C18 C 0 1 N N S 30.921 13.770 23.757 -1.665 0.510 3.220 C18 001 27
178
- 001 C19 C19 C 0 1 N N N 31.603 12.604 24.468 -0.998 0.597 4.595 C19 001 28
179
- 001 C20 C20 C 0 1 N N N 33.010 13.010 24.940 0.522 0.627 4.423 C20 001 29
180
- 001 C21 C21 C 0 1 N N N 33.954 11.846 24.721 1.189 0.713 5.797 C21 001 30
181
- 001 C22 C22 C 0 1 Y N N 34.617 11.998 23.378 2.687 0.743 5.628 C22 001 31
182
- 001 C23 C23 C 0 1 Y N N 35.552 13.034 23.155 3.413 -0.433 5.615 C23 001 32
183
- 001 N23 N23 N 0 1 Y N N 36.204 13.109 21.980 4.722 -0.415 5.462 N23 001 33
184
- 001 C24 C24 C 0 1 Y N N 35.987 12.205 20.983 5.389 0.714 5.327 C24 001 34
185
- 001 C25 C25 C 0 1 Y N N 35.064 11.161 21.140 4.731 1.929 5.335 C25 001 35
186
- 001 C26 C26 C 0 1 Y N N 34.371 11.062 22.354 3.354 1.950 5.489 C26 001 36
187
- 001 C27 C27 C 0 1 N N N 30.983 15.038 24.632 -3.185 0.480 3.392 C27 001 37
188
- 001 C28 C28 C 0 1 N N N 29.607 15.614 24.881 -3.852 0.394 2.018 C28 001 38
189
- 001 C29 C29 C 0 1 N N N 29.219 15.326 26.330 -5.372 0.364 2.189 C29 001 39
190
- 001 C30 C30 C 0 1 Y N N 28.253 16.389 26.784 -6.028 0.278 0.836 C30 001 40
191
- 001 C31 C31 C 0 1 Y N N 27.048 16.577 26.093 -6.299 -0.956 0.276 C31 001 41
192
- 001 C32 C32 C 0 1 Y N N 26.148 17.559 26.509 -6.902 -1.034 -0.966 C32 001 42
193
- 001 C33 C33 C 0 1 Y N N 26.454 18.360 27.617 -7.234 0.122 -1.647 C33 001 43
194
- 001 C34 C34 C 0 1 Y N N 27.662 18.169 28.307 -6.964 1.357 -1.087 C34 001 44
195
- 001 C35 C35 C 0 1 Y N N 28.561 17.186 27.889 -6.365 1.435 0.157 C35 001 45
196
- 001 H021 1H02 H 0 0 N N N 24.573 13.972 26.319 -0.213 2.004 -2.854 H021 001 46
197
- 001 H061 1H06 H 0 0 N N N 27.782 11.099 25.653 1.418 -1.901 -3.383 H061 001 47
198
- 001 H071 1H07 H 0 0 N N N 23.845 16.229 28.900 0.626 4.912 -3.524 H071 001 48
199
- 001 H072 2H07 H 0 0 N N N 24.535 15.907 27.257 -0.277 3.436 -3.942 H072 001 49
200
- 001 H073 3H07 H 0 0 N N N 23.545 14.695 27.986 0.540 3.564 -2.366 H073 001 50
201
- 001 H081 1H08 H 0 0 N N N 27.554 13.646 31.735 4.351 2.115 -6.840 H081 001 51
202
- 001 H082 2H08 H 0 0 N N N 26.122 13.924 30.653 3.306 0.682 -6.680 H082 001 52
203
- 001 H083 3H08 H 0 0 N N N 26.708 12.317 30.832 2.621 2.312 -6.466 H083 001 53
204
- 001 H091 1H09 H 0 0 N N N 30.743 10.276 27.451 3.984 -3.128 -4.616 H091 001 54
205
- 001 H092 2H09 H 0 0 N N N 29.206 10.088 26.513 3.089 -2.540 -3.195 H092 001 55
206
- 001 H093 3H09 H 0 0 N N N 30.150 11.513 26.270 2.272 -2.667 -4.770 H093 001 56
207
- 001 H121 1H12 H 0 0 N N N 25.883 14.437 23.899 0.095 -3.757 -1.111 H121 001 57
208
- 001 H122 2H12 H 0 0 N N N 27.530 14.809 23.694 0.561 -2.522 -2.308 H122 001 58
209
- 001 H131 1H13 H 0 0 N N N 25.282 15.071 21.537 2.505 -3.921 -1.524 H131 001 59
210
- 001 H132 2H13 H 0 0 N N N 26.228 16.329 22.166 2.712 -2.185 -1.186 H132 001 60
211
- 001 H141 1H14 H 0 0 N N N 27.048 15.638 19.834 1.682 -4.262 0.800 H141 001 61
212
- 001 H142 2H14 H 0 0 N N N 28.309 15.571 20.967 3.325 -3.580 0.783 H142 001 62
213
- 001 H151 1H15 H 0 0 N N N 26.678 13.136 19.889 1.914 -2.398 2.432 H151 001 63
214
- 001 H152 2H15 H 0 0 N N N 28.320 13.443 19.598 2.369 -1.304 1.103 H152 001 64
215
- 001 H161 1H16 H 0 0 N N N 27.929 11.677 21.367 -0.280 -2.780 1.414 H161 001 65
216
- 001 H181 1H18 H 0 0 N N N 31.451 13.996 22.802 -1.383 1.379 2.625 H181 001 66
217
- 001 H191 1H19 H 0 0 N N N 30.982 12.209 25.305 -1.324 1.505 5.100 H191 001 67
218
- 001 H192 2H19 H 0 0 N N N 31.626 11.687 23.832 -1.279 -0.272 5.190 H192 001 68
219
- 001 H201 1H20 H 0 0 N N N 33.368 13.946 24.452 0.849 -0.282 3.917 H201 001 69
220
- 001 H202 2H20 H 0 0 N N N 33.017 13.371 25.994 0.804 1.495 3.827 H202 001 70
221
- 001 H211 1H21 H 0 0 N N N 34.692 11.736 25.549 0.863 1.622 6.303 H211 001 71
222
- 001 H212 2H21 H 0 0 N N N 33.445 10.860 24.834 0.908 -0.155 6.393 H212 001 72
223
- 001 H231 1H23 H 0 0 N N N 35.777 13.801 23.914 2.901 -1.378 5.723 H231 001 73
224
- 001 H241 1H24 H 0 0 N N N 36.559 12.318 20.047 6.463 0.689 5.207 H241 001 74
225
- 001 H251 1H25 H 0 0 N N N 34.887 10.435 20.328 5.283 2.851 5.224 H251 001 75
226
- 001 H261 1H26 H 0 0 N N N 33.636 10.252 22.502 2.813 2.885 5.499 H261 001 76
227
- 001 H271 1H27 H 0 0 N N N 31.522 14.845 25.588 -3.466 -0.388 3.988 H271 001 77
228
- 001 H272 2H27 H 0 0 N N N 31.669 15.800 24.195 -3.511 1.389 3.898 H272 001 78
229
- 001 H281 1H28 H 0 0 N N N 29.543 16.698 24.627 -3.570 1.262 1.422 H281 001 79
230
- 001 H282 2H28 H 0 0 N N N 28.848 15.243 24.152 -3.525 -0.515 1.512 H282 001 80
231
- 001 H291 1H29 H 0 0 N N N 28.818 14.294 26.469 -5.653 -0.505 2.785 H291 001 81
232
- 001 H292 2H29 H 0 0 N N N 30.104 15.237 27.001 -5.698 1.272 2.695 H292 001 82
233
- 001 H311 1H31 H 0 0 N N N 26.807 15.949 25.218 -6.040 -1.859 0.808 H311 001 83
234
- 001 H321 1H32 H 0 0 N N N 25.199 17.701 25.964 -7.113 -1.998 -1.404 H321 001 84
235
- 001 H331 1H33 H 0 0 N N N 25.745 19.139 27.945 -7.704 0.061 -2.618 H331 001 85
236
- 001 H341 1H34 H 0 0 N N N 27.906 18.794 29.182 -7.223 2.260 -1.619 H341 001 86
237
- 001 H351 1H35 H 0 0 N N N 29.511 17.039 28.429 -6.154 2.399 0.595 H351 001 87
238
- #
239
- loop_
240
- _chem_comp_bond.comp_id
241
- _chem_comp_bond.atom_id_1
242
- _chem_comp_bond.atom_id_2
243
- _chem_comp_bond.value_order
244
- _chem_comp_bond.pdbx_aromatic_flag
245
- _chem_comp_bond.pdbx_stereo_config
246
- _chem_comp_bond.pdbx_ordinal
247
- 001 C01 C02 DOUB Y N 1
248
- 001 C01 C06 SING Y N 2
249
- 001 C01 C10 SING N N 3
250
- 001 C02 C03 SING Y N 4
251
- 001 C02 H021 SING N N 5
252
- 001 C03 C04 DOUB Y N 6
253
- 001 C03 O03 SING N N 7
254
- 001 C04 C05 SING Y N 8
255
- 001 C04 O04 SING N N 9
256
- 001 C05 C06 DOUB Y N 10
257
- 001 C05 O05 SING N N 11
258
- 001 C06 H061 SING N N 12
259
- 001 O03 C07 SING N N 13
260
- 001 C07 H071 SING N N 14
261
- 001 C07 H072 SING N N 15
262
- 001 C07 H073 SING N N 16
263
- 001 O04 C08 SING N N 17
264
- 001 C08 H081 SING N N 18
265
- 001 C08 H082 SING N N 19
266
- 001 C08 H083 SING N N 20
267
- 001 O05 C09 SING N N 21
268
- 001 C09 H091 SING N N 22
269
- 001 C09 H092 SING N N 23
270
- 001 C09 H093 SING N N 24
271
- 001 C10 F10 SING N N 25
272
- 001 C10 F11 SING N N 26
273
- 001 C10 C11 SING N N 27
274
- 001 C11 O11 DOUB N N 28
275
- 001 C11 N12 SING N N 29
276
- 001 N12 C12 SING N N 30
277
- 001 N12 C16 SING N N 31
278
- 001 C12 C13 SING N N 32
279
- 001 C12 H121 SING N N 33
280
- 001 C12 H122 SING N N 34
281
- 001 C13 C14 SING N N 35
282
- 001 C13 H131 SING N N 36
283
- 001 C13 H132 SING N N 37
284
- 001 C14 C15 SING N N 38
285
- 001 C14 H141 SING N N 39
286
- 001 C14 H142 SING N N 40
287
- 001 C15 C16 SING N N 41
288
- 001 C15 H151 SING N N 42
289
- 001 C15 H152 SING N N 43
290
- 001 C16 C17 SING N N 44
291
- 001 C16 H161 SING N N 45
292
- 001 C17 O17 DOUB N N 46
293
- 001 C17 O18 SING N N 47
294
- 001 O18 C18 SING N N 48
295
- 001 C18 C19 SING N N 49
296
- 001 C18 C27 SING N N 50
297
- 001 C18 H181 SING N N 51
298
- 001 C19 C20 SING N N 52
299
- 001 C19 H191 SING N N 53
300
- 001 C19 H192 SING N N 54
301
- 001 C20 C21 SING N N 55
302
- 001 C20 H201 SING N N 56
303
- 001 C20 H202 SING N N 57
304
- 001 C21 C22 SING N N 58
305
- 001 C21 H211 SING N N 59
306
- 001 C21 H212 SING N N 60
307
- 001 C22 C23 DOUB Y N 61
308
- 001 C22 C26 SING Y N 62
309
- 001 C23 N23 SING Y N 63
310
- 001 C23 H231 SING N N 64
311
- 001 N23 C24 DOUB Y N 65
312
- 001 C24 C25 SING Y N 66
313
- 001 C24 H241 SING N N 67
314
- 001 C25 C26 DOUB Y N 68
315
- 001 C25 H251 SING N N 69
316
- 001 C26 H261 SING N N 70
317
- 001 C27 C28 SING N N 71
318
- 001 C27 H271 SING N N 72
319
- 001 C27 H272 SING N N 73
320
- 001 C28 C29 SING N N 74
321
- 001 C28 H281 SING N N 75
322
- 001 C28 H282 SING N N 76
323
- 001 C29 C30 SING N N 77
324
- 001 C29 H291 SING N N 78
325
- 001 C29 H292 SING N N 79
326
- 001 C30 C31 DOUB Y N 80
327
- 001 C30 C35 SING Y N 81
328
- 001 C31 C32 SING Y N 82
329
- 001 C31 H311 SING N N 83
330
- 001 C32 C33 DOUB Y N 84
331
- 001 C32 H321 SING N N 85
332
- 001 C33 C34 SING Y N 86
333
- 001 C33 H331 SING N N 87
334
- 001 C34 C35 DOUB Y N 88
335
- 001 C34 H341 SING N N 89
336
- 001 C35 H351 SING N N 90
337
- #
338
- loop_
339
- _pdbx_chem_comp_descriptor.comp_id
340
- _pdbx_chem_comp_descriptor.type
341
- _pdbx_chem_comp_descriptor.program
342
- _pdbx_chem_comp_descriptor.program_version
343
- _pdbx_chem_comp_descriptor.descriptor
344
- 001 SMILES ACDLabs 10.04 "O=C(N3C(C(=O)OC(CCCc1ccccc1)CCCc2cccnc2)CCCC3)C(F)(F)c4cc(OC)c(OC)c(OC)c4"
345
- 001 SMILES_CANONICAL CACTVS 3.341 "COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCc3ccccc3)CCCc4cccnc4"
346
- 001 SMILES CACTVS 3.341 "COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N2CCCC[CH]2C(=O)O[CH](CCCc3ccccc3)CCCc4cccnc4"
347
- 001 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cc(cc(c1OC)OC)C(C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCc3ccccc3)CCCc4cccnc4)(F)F"
348
- 001 SMILES "OpenEye OEToolkits" 1.5.0 "COc1cc(cc(c1OC)OC)C(C(=O)N2CCCCC2C(=O)OC(CCCc3ccccc3)CCCc4cccnc4)(F)F"
349
- 001 InChI InChI 1.03
350
- "InChI=1S/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28-,29-/m0/s1"
351
- 001 InChIKey InChI 1.03 NBYCDVVSYOMFMS-VMPREFPWSA-N
352
- #
353
- loop_
354
- _pdbx_chem_comp_identifier.comp_id
355
- _pdbx_chem_comp_identifier.type
356
- _pdbx_chem_comp_identifier.program
357
- _pdbx_chem_comp_identifier.program_version
358
- _pdbx_chem_comp_identifier.identifier
359
- 001 "SYSTEMATIC NAME" ACDLabs 10.04 "(1S)-4-phenyl-1-(3-pyridin-3-ylpropyl)butyl (2S)-1-[difluoro(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate"
360
- 001 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(4S)-1-phenyl-7-pyridin-3-yl-heptan-4-yl] (2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate"
361
- #
362
- loop_
363
- _pdbx_chem_comp_audit.comp_id
364
- _pdbx_chem_comp_audit.action_type
365
- _pdbx_chem_comp_audit.date
366
- _pdbx_chem_comp_audit.processing_site
367
- 001 "Create component" 2001-11-06 RCSB
368
- 001 "Modify descriptor" 2011-06-04 RCSB
369
- #
370
- data_002
371
- #
372
- _chem_comp.id 002
373
- _chem_comp.name "N-[(2R)-2-BENZYL-4-(HYDROXYAMINO)-4-OXOBUTANOYL]-L-ISOLEUCYL-L-LEUCINE"
374
- _chem_comp.type NON-POLYMER
375
- _chem_comp.pdbx_type HETAIN
376
- _chem_comp.formula "C23 H35 N3 O6"
377
- _chem_comp.mon_nstd_parent_comp_id ?
378
- _chem_comp.pdbx_synonyms ?
379
- _chem_comp.pdbx_formal_charge 0
380
- _chem_comp.pdbx_initial_date 2006-02-02
381
- _chem_comp.pdbx_modified_date 2011-06-04
382
- _chem_comp.pdbx_ambiguous_flag ?
383
- _chem_comp.pdbx_release_status REL
384
- _chem_comp.pdbx_replaced_by ?
385
- _chem_comp.pdbx_replaces ?
386
- _chem_comp.formula_weight 449.541
387
- _chem_comp.one_letter_code ?
388
- _chem_comp.three_letter_code 002
389
- _chem_comp.pdbx_model_coordinates_details ?
390
- _chem_comp.pdbx_model_coordinates_missing_flag N
391
- _chem_comp.pdbx_ideal_coordinates_details ?
392
- _chem_comp.pdbx_ideal_coordinates_missing_flag N
393
- _chem_comp.pdbx_model_coordinates_db_code 2FV9
394
- _chem_comp.pdbx_subcomponent_list ?
395
- _chem_comp.pdbx_processing_site RCSB
396
- #
397
- loop_
398
- _chem_comp_atom.comp_id
399
- _chem_comp_atom.atom_id
400
- _chem_comp_atom.alt_atom_id
401
- _chem_comp_atom.type_symbol
402
- _chem_comp_atom.charge
403
- _chem_comp_atom.pdbx_align
404
- _chem_comp_atom.pdbx_aromatic_flag
405
- _chem_comp_atom.pdbx_leaving_atom_flag
406
- _chem_comp_atom.pdbx_stereo_config
407
- _chem_comp_atom.model_Cartn_x
408
- _chem_comp_atom.model_Cartn_y
409
- _chem_comp_atom.model_Cartn_z
410
- _chem_comp_atom.pdbx_model_Cartn_x_ideal
411
- _chem_comp_atom.pdbx_model_Cartn_y_ideal
412
- _chem_comp_atom.pdbx_model_Cartn_z_ideal
413
- _chem_comp_atom.pdbx_component_atom_id
414
- _chem_comp_atom.pdbx_component_comp_id
415
- _chem_comp_atom.pdbx_ordinal
416
- 002 C1 C1 C 0 1 N N S 46.822 28.736 39.606 -1.036 0.293 0.447 C1 002 1
417
- 002 C2 C2 C 0 1 N N S 47.362 28.034 38.343 -1.041 1.804 0.685 C2 002 2
418
- 002 C3 C3 C 0 1 N N N 47.592 29.054 37.227 -2.288 2.191 1.482 C3 002 3
419
- 002 C4 C4 C 0 1 N N N 48.413 28.490 36.077 -2.201 1.595 2.888 C4 002 4
420
- 002 C5 C5 C 0 1 N N N 47.164 31.038 40.170 1.298 -0.400 0.528 C5 002 5
421
- 002 C6 C6 C 0 1 N N N 46.616 27.699 40.714 -2.203 -0.081 -0.431 C6 002 6
422
- 002 C7 C7 C 0 1 N N S 45.033 26.134 41.646 -4.574 -0.548 -0.745 C7 002 7
423
- 002 C8 C8 C 0 1 N N N 44.110 26.453 42.830 -5.705 -1.025 0.168 C8 002 8
424
- 002 C9 C9 C 0 1 N N N 49.255 34.145 39.314 3.102 1.743 -0.050 C9 002 9
425
- 002 C10 C10 C 0 1 N N N 48.267 33.014 39.174 3.051 0.539 -0.954 C10 002 10
426
- 002 C11 C11 C 0 1 N N N 44.371 25.081 40.768 -5.072 0.577 -1.616 C11 002 11
427
- 002 C12 C12 C 0 1 N N N 46.362 26.955 37.909 -1.048 2.533 -0.660 C12 002 12
428
- 002 N3 N3 N 0 1 N N N 47.721 29.826 39.993 0.214 -0.094 -0.212 N3 002 13
429
- 002 O6 O6 O 0 1 N N N 47.572 27.258 41.353 -2.016 -0.388 -1.589 O6 002 14
430
- 002 O1 O1 O 0 1 N N N 44.776 23.902 40.843 -4.546 1.663 -1.559 O1 002 15
431
- 002 O2 O2 O 0 1 N N N 49.764 36.278 39.767 3.491 4.079 0.300 O2 002 16
432
- 002 C13 C13 C 0 1 N N N 44.829 27.070 44.037 -5.227 -2.228 0.984 C13 002 17
433
- 002 C20 C20 C 0 1 N N N 46.070 26.260 44.416 -6.295 -2.601 2.015 C20 002 18
434
- 002 C21 C21 C 0 1 N N N 43.884 27.145 45.240 -4.984 -3.415 0.050 C21 002 19
435
- 002 N1 N1 N 0 1 N N N 48.758 35.374 39.517 3.443 2.947 -0.549 N1 002 20
436
- 002 O3 O3 O 0 1 N N N 50.462 33.928 39.241 2.836 1.629 1.128 O3 002 21
437
- 002 C22 C22 C 0 1 N N R 48.164 32.160 40.439 2.615 -0.686 -0.148 C22 002 22
438
- 002 C23 C23 C 0 1 N N N 47.734 32.989 41.662 3.673 -1.004 0.911 C23 002 23
439
- 002 O4 O4 O 0 1 N N N 45.963 31.279 40.109 1.215 -0.446 1.737 O4 002 24
440
- 002 N2 N2 N 0 1 N N N 45.328 27.357 40.908 -3.454 -0.074 0.071 N2 002 25
441
- 002 O5 O5 O 0 1 N N N 43.450 25.442 40.002 -6.101 0.373 -2.453 O5 002 26
442
- 002 C14 C14 C 0 1 Y N N 47.872 32.180 42.937 4.945 -1.443 0.233 C14 002 27
443
- 002 C15 C15 C 0 1 Y N N 49.078 32.236 43.691 5.955 -0.528 0.000 C15 002 28
444
- 002 C16 C16 C 0 1 Y N N 49.197 31.509 44.911 7.122 -0.931 -0.622 C16 002 29
445
- 002 C17 C17 C 0 1 Y N N 48.108 30.717 45.376 7.280 -2.248 -1.010 C17 002 30
446
- 002 C18 C18 C 0 1 Y N N 46.912 30.633 44.610 6.270 -3.163 -0.776 C18 002 31
447
- 002 C19 C19 C 0 1 Y N N 46.792 31.365 43.390 5.105 -2.761 -0.151 C19 002 32
448
- 002 H1 H1 H 0 1 N N N 45.842 29.195 39.406 -1.120 -0.226 1.402 H1 002 33
449
- 002 H2 H2 H 0 1 N N N 48.329 27.559 38.563 -0.150 2.086 1.246 H2 002 34
450
- 002 H31 1H3 H 0 1 N N N 48.153 29.898 37.656 -3.175 1.805 0.978 H31 002 35
451
- 002 H32 2H3 H 0 1 N N N 46.613 29.366 36.835 -2.353 3.277 1.551 H32 002 36
452
- 002 H41 1H4 H 0 1 N N N 48.839 27.520 36.372 -3.041 1.949 3.486 H41 002 37
453
- 002 H42 2H4 H 0 1 N N N 49.226 29.188 35.830 -2.233 0.507 2.825 H42 002 38
454
- 002 H43 3H4 H 0 1 N N N 47.767 28.354 35.197 -1.267 1.905 3.356 H43 002 39
455
- 002 H7 H7 H 0 1 N N N 45.990 25.727 42.003 -4.241 -1.373 -1.374 H7 002 40
456
- 002 H81 1H8 H 0 1 N N N 43.681 25.498 43.167 -5.992 -0.219 0.843 H81 002 41
457
- 002 H82 2H8 H 0 1 N N N 43.351 27.170 42.485 -6.563 -1.315 -0.438 H82 002 42
458
- 002 H101 1H10 H 0 0 N N N 48.618 32.363 38.359 4.039 0.361 -1.379 H101 002 43
459
- 002 H102 2H10 H 0 0 N N N 47.276 33.442 38.963 2.337 0.718 -1.758 H102 002 44
460
- 002 H121 1H12 H 0 0 N N N 45.442 27.047 38.505 -0.961 3.606 -0.493 H121 002 45
461
- 002 H122 2H12 H 0 0 N N N 46.804 25.960 38.068 -0.208 2.189 -1.264 H122 002 46
462
- 002 H123 3H12 H 0 0 N N N 46.123 27.084 36.843 -1.981 2.321 -1.182 H123 002 47
463
- 002 HN3 HN3 H 0 1 N N N 48.702 29.676 40.120 0.261 -0.130 -1.180 HN3 002 48
464
- 002 HO2 HO2 H 0 1 N N N 50.212 36.486 38.956 3.753 4.830 -0.249 HO2 002 49
465
- 002 H13 H13 H 0 1 N N N 45.144 28.085 43.753 -4.300 -1.974 1.497 H13 002 50
466
- 002 H201 1H20 H 0 0 N N N 45.761 25.304 44.864 -5.994 -3.509 2.537 H201 002 51
467
- 002 H202 2H20 H 0 0 N N N 46.671 26.828 45.142 -6.406 -1.789 2.733 H202 002 52
468
- 002 H203 3H20 H 0 0 N N N 46.671 26.066 43.515 -7.245 -2.770 1.509 H203 002 53
469
- 002 H211 1H21 H 0 0 N N N 43.223 26.266 45.242 -4.224 -3.149 -0.685 H211 002 54
470
- 002 H212 2H21 H 0 0 N N N 43.277 28.060 45.173 -4.644 -4.272 0.631 H212 002 55
471
- 002 H213 3H21 H 0 0 N N N 44.473 27.163 46.169 -5.911 -3.669 -0.463 H213 002 56
472
- 002 HN1 HN1 H 0 1 N N N 47.785 35.603 39.490 3.656 3.039 -1.491 HN1 002 57
473
- 002 H22 H22 H 0 1 N N N 49.155 31.746 40.677 2.502 -1.540 -0.816 H22 002 58
474
- 002 H231 1H23 H 0 0 N N N 46.680 33.278 41.540 3.868 -0.113 1.508 H231 002 59
475
- 002 H232 2H23 H 0 0 N N N 48.373 33.882 41.733 3.311 -1.803 1.558 H232 002 60
476
- 002 HN2 HN2 H 0 1 N N N 44.589 27.930 40.553 -3.612 0.245 0.974 HN2 002 61
477
- 002 HO5 HO5 H 0 1 N N N 43.132 24.692 39.513 -6.421 1.094 -3.012 HO5 002 62
478
- 002 H15 H15 H 0 1 N N N 49.906 32.832 43.337 5.832 0.501 0.303 H15 002 63
479
- 002 H16 H16 H 0 1 N N N 50.112 31.558 45.483 7.911 -0.216 -0.804 H16 002 64
480
- 002 H17 H17 H 0 1 N N N 48.190 30.180 46.310 8.191 -2.563 -1.496 H17 002 65
481
- 002 H18 H18 H 0 1 N N N 46.095 30.015 44.951 6.393 -4.192 -1.080 H18 002 66
482
- 002 H19 H19 H 0 1 N N N 45.883 31.302 42.810 4.316 -3.476 0.032 H19 002 67
483
- #
484
- loop_
485
- _chem_comp_bond.comp_id
486
- _chem_comp_bond.atom_id_1
487
- _chem_comp_bond.atom_id_2
488
- _chem_comp_bond.value_order
489
- _chem_comp_bond.pdbx_aromatic_flag
490
- _chem_comp_bond.pdbx_stereo_config
491
- _chem_comp_bond.pdbx_ordinal
492
- 002 C1 C2 SING N N 1
493
- 002 C1 C6 SING N N 2
494
- 002 C1 N3 SING N N 3
495
- 002 C1 H1 SING N N 4
496
- 002 C2 C3 SING N N 5
497
- 002 C2 C12 SING N N 6
498
- 002 C2 H2 SING N N 7
499
- 002 C3 C4 SING N N 8
500
- 002 C3 H31 SING N N 9
501
- 002 C3 H32 SING N N 10
502
- 002 C4 H41 SING N N 11
503
- 002 C4 H42 SING N N 12
504
- 002 C4 H43 SING N N 13
505
- 002 C5 N3 SING N N 14
506
- 002 C5 C22 SING N N 15
507
- 002 C5 O4 DOUB N N 16
508
- 002 C6 O6 DOUB N N 17
509
- 002 C6 N2 SING N N 18
510
- 002 C7 C8 SING N N 19
511
- 002 C7 C11 SING N N 20
512
- 002 C7 N2 SING N N 21
513
- 002 C7 H7 SING N N 22
514
- 002 C8 C13 SING N N 23
515
- 002 C8 H81 SING N N 24
516
- 002 C8 H82 SING N N 25
517
- 002 C9 C10 SING N N 26
518
- 002 C9 N1 SING N N 27
519
- 002 C9 O3 DOUB N N 28
520
- 002 C10 C22 SING N N 29
521
- 002 C10 H101 SING N N 30
522
- 002 C10 H102 SING N N 31
523
- 002 C11 O1 DOUB N N 32
524
- 002 C11 O5 SING N N 33
525
- 002 C12 H121 SING N N 34
526
- 002 C12 H122 SING N N 35
527
- 002 C12 H123 SING N N 36
528
- 002 N3 HN3 SING N N 37
529
- 002 O2 N1 SING N N 38
530
- 002 O2 HO2 SING N N 39
531
- 002 C13 C20 SING N N 40
532
- 002 C13 C21 SING N N 41
533
- 002 C13 H13 SING N N 42
534
- 002 C20 H201 SING N N 43
535
- 002 C20 H202 SING N N 44
536
- 002 C20 H203 SING N N 45
537
- 002 C21 H211 SING N N 46
538
- 002 C21 H212 SING N N 47
539
- 002 C21 H213 SING N N 48
540
- 002 N1 HN1 SING N N 49
541
- 002 C22 C23 SING N N 50
542
- 002 C22 H22 SING N N 51
543
- 002 C23 C14 SING N N 52
544
- 002 C23 H231 SING N N 53
545
- 002 C23 H232 SING N N 54
546
- 002 N2 HN2 SING N N 55
547
- 002 O5 HO5 SING N N 56
548
- 002 C14 C15 DOUB Y N 57
549
- 002 C14 C19 SING Y N 58
550
- 002 C15 C16 SING Y N 59
551
- 002 C15 H15 SING N N 60
552
- 002 C16 C17 DOUB Y N 61
553
- 002 C16 H16 SING N N 62
554
- 002 C17 C18 SING Y N 63
555
- 002 C17 H17 SING N N 64
556
- 002 C18 C19 DOUB Y N 65
557
- 002 C18 H18 SING N N 66
558
- 002 C19 H19 SING N N 67
559
- #
560
- loop_
561
- _pdbx_chem_comp_descriptor.comp_id
562
- _pdbx_chem_comp_descriptor.type
563
- _pdbx_chem_comp_descriptor.program
564
- _pdbx_chem_comp_descriptor.program_version
565
- _pdbx_chem_comp_descriptor.descriptor
566
- 002 SMILES ACDLabs 10.04 "O=C(O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)CC(=O)NO)C(C)CC)CC(C)C"
567
- 002 SMILES_CANONICAL CACTVS 3.341 "CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(O)=O"
568
- 002 SMILES CACTVS 3.341 "CC[CH](C)[CH](NC(=O)[CH](CC(=O)NO)Cc1ccccc1)C(=O)N[CH](CC(C)C)C(O)=O"
569
- 002 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](Cc1ccccc1)CC(=O)NO"
570
- 002 SMILES "OpenEye OEToolkits" 1.5.0 "CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(Cc1ccccc1)CC(=O)NO"
571
- 002 InChI InChI 1.03
572
- "InChI=1S/C23H35N3O6/c1-5-15(4)20(22(29)24-18(23(30)31)11-14(2)3)25-21(28)17(13-19(27)26-32)12-16-9-7-6-8-10-16/h6-10,14-15,17-18,20,32H,5,11-13H2,1-4H3,(H,24,29)(H,25,28)(H,26,27)(H,30,31)/t15-,17+,18-,20-/m0/s1"
573
- 002 InChIKey InChI 1.03 MWZOULASPWUGJJ-NFBUACBFSA-N
574
- #
575
- loop_
576
- _pdbx_chem_comp_identifier.comp_id
577
- _pdbx_chem_comp_identifier.type
578
- _pdbx_chem_comp_identifier.program
579
- _pdbx_chem_comp_identifier.program_version
580
- _pdbx_chem_comp_identifier.identifier
581
- 002 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-isoleucyl-L-leucine"
582
- 002 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[(2S,3S)-2-[[(2R)-4-(hydroxyamino)-4-oxo-2-(phenylmethyl)butanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoic acid"
583
- #
584
- loop_
585
- _pdbx_chem_comp_audit.comp_id
586
- _pdbx_chem_comp_audit.action_type
587
- _pdbx_chem_comp_audit.date
588
- _pdbx_chem_comp_audit.processing_site
589
- 002 "Create component" 2006-02-02 RCSB
590
- 002 "Modify descriptor" 2011-06-04 RCSB
591
- #
592
- data_003
593
- #
594
- _chem_comp.id 003
595
- _chem_comp.name "5-METHYL-7-(2-METHYLPROPYL)-2-(NAPHTHALEN-1-YLMETHYL)-3-PYRIDIN-4-YL-2H-PYRAZOLO[3,4-D]PYRIMIDINE-4,6(5H,7H)-DIONE"
596
- _chem_comp.type NON-POLYMER
597
- _chem_comp.pdbx_type HETAIN
598
- _chem_comp.formula "C26 H25 N5 O2"
599
- _chem_comp.mon_nstd_parent_comp_id ?
600
- _chem_comp.pdbx_synonyms ?
601
- _chem_comp.pdbx_formal_charge 0
602
- _chem_comp.pdbx_initial_date 2007-02-06
603
- _chem_comp.pdbx_modified_date 2011-06-04
604
- _chem_comp.pdbx_ambiguous_flag ?
605
- _chem_comp.pdbx_release_status REL
606
- _chem_comp.pdbx_replaced_by ?
607
- _chem_comp.pdbx_replaces ?
608
- _chem_comp.formula_weight 439.509
609
- _chem_comp.one_letter_code ?
610
- _chem_comp.three_letter_code 003
611
- _chem_comp.pdbx_model_coordinates_details ?
612
- _chem_comp.pdbx_model_coordinates_missing_flag N
613
- _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2"
614
- _chem_comp.pdbx_ideal_coordinates_missing_flag N
615
- _chem_comp.pdbx_model_coordinates_db_code ?
616
- _chem_comp.pdbx_subcomponent_list ?
617
- _chem_comp.pdbx_processing_site RCSB
618
- #
619
- loop_
620
- _chem_comp_atom.comp_id
621
- _chem_comp_atom.atom_id
622
- _chem_comp_atom.alt_atom_id
623
- _chem_comp_atom.type_symbol
624
- _chem_comp_atom.charge
625
- _chem_comp_atom.pdbx_align
626
- _chem_comp_atom.pdbx_aromatic_flag
627
- _chem_comp_atom.pdbx_leaving_atom_flag
628
- _chem_comp_atom.pdbx_stereo_config
629
- _chem_comp_atom.model_Cartn_x
630
- _chem_comp_atom.model_Cartn_y
631
- _chem_comp_atom.model_Cartn_z
632
- _chem_comp_atom.pdbx_model_Cartn_x_ideal
633
- _chem_comp_atom.pdbx_model_Cartn_y_ideal
634
- _chem_comp_atom.pdbx_model_Cartn_z_ideal
635
- _chem_comp_atom.pdbx_component_atom_id
636
- _chem_comp_atom.pdbx_component_comp_id
637
- _chem_comp_atom.pdbx_ordinal
638
- 003 C2 C2 C 0 1 Y N N 15.229 56.504 36.336 0.071 -2.140 -2.375 C2 003 1
639
- 003 O11 O11 O 0 1 N N N 15.872 55.553 35.883 0.090 -1.324 -3.304 O11 003 2
640
- 003 N3 N3 N 0 1 Y N N 15.347 56.832 37.680 0.374 -1.773 -1.041 N3 003 3
641
- 003 C7 C7 C 0 1 N N N 16.244 56.066 38.574 0.724 -0.393 -0.720 C7 003 4
642
- 003 C8 C8 C 0 1 N N N 17.632 56.714 38.844 2.235 -0.149 -0.826 C8 003 5
643
- 003 C10 C10 C 0 1 N N N 18.576 56.443 37.657 2.774 -0.448 -2.226 C10 003 6
644
- 003 C9 C9 C 0 1 N N N 18.283 56.135 40.116 2.620 1.265 -0.391 C9 003 7
645
- 003 C4 C4 C 0 1 Y N N 14.636 57.891 38.181 0.337 -2.737 -0.032 C4 003 8
646
- 003 N16 N16 N 0 1 Y N N 14.628 58.344 39.361 0.595 -2.551 1.268 N16 003 9
647
- 003 N15 N15 N 0 1 Y N N 13.787 59.404 39.418 0.422 -3.776 1.799 N15 003 10
648
- 003 C23 C23 C 0 1 N N N 13.574 60.201 40.652 0.622 -3.954 3.220 C23 003 11
649
- 003 C24 C24 C 0 1 Y N N 14.177 61.615 40.365 1.875 -3.266 3.689 C24 003 12
650
- 003 C29 C29 C 0 1 Y N N 15.574 61.787 40.020 1.865 -1.937 4.131 C29 003 13
651
- 003 C30 C30 C 0 1 Y N N 16.491 60.678 39.950 0.684 -1.177 4.159 C30 003 14
652
- 003 C31 C31 C 0 1 Y N N 17.854 60.879 39.603 0.699 0.145 4.604 C31 003 15
653
- 003 C32 C32 C 0 1 Y N N 18.324 62.192 39.315 1.891 0.725 5.025 C32 003 16
654
- 003 C33 C33 C 0 1 Y N N 17.437 63.304 39.377 3.074 -0.015 5.003 C33 003 17
655
- 003 C28 C28 C 0 1 Y N N 16.071 63.112 39.727 3.078 -1.347 4.559 C28 003 18
656
- 003 C27 C27 C 0 1 Y N N 15.198 64.232 39.783 4.259 -2.106 4.530 C27 003 19
657
- 003 C26 C26 C 0 1 Y N N 13.829 64.056 40.129 4.244 -3.429 4.086 C26 003 20
658
- 003 C25 C25 C 0 1 Y N N 13.322 62.761 40.417 3.051 -4.009 3.665 C25 003 21
659
- 003 C14 C14 C 0 1 Y N N 13.224 59.615 38.219 0.065 -4.728 0.890 C14 003 22
660
- 003 C17 C17 C 0 1 Y N N 12.214 60.722 37.880 -0.171 -6.110 1.237 C17 003 23
661
- 003 C22 C22 C 0 1 Y N N 10.902 60.683 38.443 0.876 -7.023 1.210 C22 003 24
662
- 003 C21 C21 C 0 1 Y N N 9.981 61.718 38.139 0.597 -8.337 1.551 C21 003 25
663
- 003 N20 N20 N 0 1 Y N N 10.356 62.748 37.310 -0.628 -8.783 1.908 N20 003 26
664
- 003 C19 C19 C 0 1 Y N N 11.609 62.812 36.753 -1.620 -7.865 1.922 C19 003 27
665
- 003 C18 C18 C 0 1 Y N N 12.564 61.805 37.024 -1.446 -6.529 1.598 C18 003 28
666
- 003 C5 C5 C 0 1 Y N N 13.722 58.699 37.372 0.004 -4.071 -0.312 C5 003 29
667
- 003 C6 C6 C 0 1 Y N N 13.620 58.311 35.947 -0.320 -4.555 -1.621 C6 003 30
668
- 003 O13 O13 O 0 1 N N N 12.881 58.941 35.211 -0.606 -5.728 -1.838 O13 003 31
669
- 003 N1 N1 N 0 1 Y N N 14.371 57.239 35.521 -0.262 -3.524 -2.591 N1 003 32
670
- 003 C12 C12 C 0 1 N N N 14.267 56.869 34.104 -0.572 -3.887 -3.971 C12 003 33
671
- 003 H7C1 1H7C H 0 0 N N N 16.376 55.029 38.186 0.367 -0.171 0.291 H7C1 003 34
672
- 003 H7C2 2H7C H 0 0 N N N 15.729 55.851 39.539 0.188 0.265 -1.413 H7C2 003 35
673
- 003 H8 H8 H 0 1 N N N 17.471 57.809 38.979 2.721 -0.849 -0.134 H8 003 36
674
- 003 H101 1H10 H 0 0 N N N 18.138 56.779 36.688 2.392 0.258 -2.970 H101 003 37
675
- 003 H102 2H10 H 0 0 N N N 18.659 55.355 37.428 3.868 -0.381 -2.237 H102 003 38
676
- 003 H103 3H10 H 0 0 N N N 19.571 56.908 37.851 2.500 -1.460 -2.541 H103 003 39
677
- 003 H9C1 1H9C H 0 0 N N N 18.352 55.023 40.070 2.212 2.023 -1.068 H9C1 003 40
678
- 003 H9C2 2H9C H 0 0 N N N 17.609 56.228 40.999 3.709 1.381 -0.379 H9C2 003 41
679
- 003 H9C3 3H9C H 0 0 N N N 19.278 56.599 40.310 2.251 1.476 0.618 H9C3 003 42
680
- 003 H231 1H23 H 0 0 N N N 13.988 59.719 41.569 0.659 -5.030 3.428 H231 003 43
681
- 003 H232 2H23 H 0 0 N N N 12.510 60.231 40.983 -0.262 -3.567 3.741 H232 003 44
682
- 003 H25 H25 H 0 1 N N N 12.258 62.645 40.683 3.053 -5.040 3.321 H25 003 45
683
- 003 H30 H30 H 0 1 N N N 16.142 59.654 40.167 -0.268 -1.595 3.838 H30 003 46
684
- 003 H31 H31 H 0 1 N N N 18.544 60.020 39.557 -0.221 0.722 4.622 H31 003 47
685
- 003 H32 H32 H 0 1 N N N 19.381 62.349 39.042 1.902 1.755 5.372 H32 003 48
686
- 003 H33 H33 H 0 1 N N N 17.809 64.318 39.153 3.995 0.459 5.338 H33 003 49
687
- 003 H27 H27 H 0 1 N N N 15.584 65.240 39.557 5.203 -1.673 4.855 H27 003 50
688
- 003 H26 H26 H 0 1 N N N 13.156 64.929 40.174 5.164 -4.006 4.069 H26 003 51
689
- 003 H22 H22 H 0 1 N N N 10.601 59.857 39.110 1.884 -6.732 0.935 H22 003 52
690
- 003 H18 H18 H 0 1 N N N 13.569 61.863 36.573 -2.288 -5.845 1.628 H18 003 53
691
- 003 H21 H21 H 0 1 N N N 8.959 61.722 38.553 1.379 -9.090 1.547 H21 003 54
692
- 003 H19 H19 H 0 1 N N N 11.846 63.664 36.094 -2.596 -8.243 2.210 H19 003 55
693
- 003 H121 1H12 H 0 0 N N N 14.002 55.789 34.029 0.348 -3.963 -4.555 H121 003 56
694
- 003 H122 2H12 H 0 0 N N N 15.287 56.871 33.653 -1.217 -3.130 -4.425 H122 003 57
695
- 003 H123 3H12 H 0 0 N N N 13.580 57.457 33.452 -1.089 -4.850 -4.001 H123 003 58
696
- #
697
- loop_
698
- _chem_comp_bond.comp_id
699
- _chem_comp_bond.atom_id_1
700
- _chem_comp_bond.atom_id_2
701
- _chem_comp_bond.value_order
702
- _chem_comp_bond.pdbx_aromatic_flag
703
- _chem_comp_bond.pdbx_stereo_config
704
- _chem_comp_bond.pdbx_ordinal
705
- 003 C2 O11 DOUB N N 1
706
- 003 C2 N3 SING Y N 2
707
- 003 C2 N1 SING Y N 3
708
- 003 N3 C7 SING N N 4
709
- 003 N3 C4 SING Y N 5
710
- 003 C7 C8 SING N N 6
711
- 003 C7 H7C1 SING N N 7
712
- 003 C7 H7C2 SING N N 8
713
- 003 C8 C10 SING N N 9
714
- 003 C8 C9 SING N N 10
715
- 003 C8 H8 SING N N 11
716
- 003 C10 H101 SING N N 12
717
- 003 C10 H102 SING N N 13
718
- 003 C10 H103 SING N N 14
719
- 003 C9 H9C1 SING N N 15
720
- 003 C9 H9C2 SING N N 16
721
- 003 C9 H9C3 SING N N 17
722
- 003 C4 N16 DOUB Y N 18
723
- 003 C4 C5 SING Y N 19
724
- 003 N16 N15 SING Y N 20
725
- 003 N15 C23 SING N N 21
726
- 003 N15 C14 SING Y N 22
727
- 003 C23 C24 SING N N 23
728
- 003 C23 H231 SING N N 24
729
- 003 C23 H232 SING N N 25
730
- 003 C24 C29 SING Y N 26
731
- 003 C24 C25 DOUB Y N 27
732
- 003 C29 C30 SING Y N 28
733
- 003 C29 C28 DOUB Y N 29
734
- 003 C30 C31 DOUB Y N 30
735
- 003 C30 H30 SING N N 31
736
- 003 C31 C32 SING Y N 32
737
- 003 C31 H31 SING N N 33
738
- 003 C32 C33 DOUB Y N 34
739
- 003 C32 H32 SING N N 35
740
- 003 C33 C28 SING Y N 36
741
- 003 C33 H33 SING N N 37
742
- 003 C28 C27 SING Y N 38
743
- 003 C27 C26 DOUB Y N 39
744
- 003 C27 H27 SING N N 40
745
- 003 C26 C25 SING Y N 41
746
- 003 C26 H26 SING N N 42
747
- 003 C25 H25 SING N N 43
748
- 003 C14 C17 SING Y N 44
749
- 003 C14 C5 DOUB Y N 45
750
- 003 C17 C22 SING Y N 46
751
- 003 C17 C18 DOUB Y N 47
752
- 003 C22 C21 DOUB Y N 48
753
- 003 C22 H22 SING N N 49
754
- 003 C21 N20 SING Y N 50
755
- 003 C21 H21 SING N N 51
756
- 003 N20 C19 DOUB Y N 52
757
- 003 C19 C18 SING Y N 53
758
- 003 C19 H19 SING N N 54
759
- 003 C18 H18 SING N N 55
760
- 003 C5 C6 SING Y N 56
761
- 003 C6 O13 DOUB N N 57
762
- 003 C6 N1 SING Y N 58
763
- 003 N1 C12 SING N N 59
764
- 003 C12 H121 SING N N 60
765
- 003 C12 H122 SING N N 61
766
- 003 C12 H123 SING N N 62
767
- #
768
- loop_
769
- _pdbx_chem_comp_descriptor.comp_id
770
- _pdbx_chem_comp_descriptor.type
771
- _pdbx_chem_comp_descriptor.program
772
- _pdbx_chem_comp_descriptor.program_version
773
- _pdbx_chem_comp_descriptor.descriptor
774
- 003 SMILES ACDLabs 10.04 "O=C3c2c(c1ccncc1)n(nc2N(C(=O)N3C)CC(C)C)Cc5c4ccccc4ccc5"
775
- 003 SMILES_CANONICAL CACTVS 3.341 "CC(C)CN1C(=O)N(C)C(=O)c2c1nn(Cc3cccc4ccccc34)c2c5ccncc5"
776
- 003 SMILES CACTVS 3.341 "CC(C)CN1C(=O)N(C)C(=O)c2c1nn(Cc3cccc4ccccc34)c2c5ccncc5"
777
- 003 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)CN1c2c(c(n(n2)Cc3cccc4c3cccc4)c5ccncc5)C(=O)N(C1=O)C"
778
- 003 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CN1c2c(c(n(n2)Cc3cccc4c3cccc4)c5ccncc5)C(=O)N(C1=O)C"
779
- 003 InChI InChI 1.03 "InChI=1S/C26H25N5O2/c1-17(2)15-30-24-22(25(32)29(3)26(30)33)23(19-11-13-27-14-12-19)31(28-24)16-20-9-6-8-18-7-4-5-10-21(18)20/h4-14,17H,15-16H2,1-3H3"
780
- 003 InChIKey InChI 1.03 NNZDBCPMOOEFTE-UHFFFAOYSA-N
781
- #
782
- loop_
783
- _pdbx_chem_comp_identifier.comp_id
784
- _pdbx_chem_comp_identifier.type
785
- _pdbx_chem_comp_identifier.program
786
- _pdbx_chem_comp_identifier.program_version
787
- _pdbx_chem_comp_identifier.identifier
788
- 003 "SYSTEMATIC NAME" ACDLabs 10.04 "5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione"
789
- 003 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-pyridin-4-yl-pyrazolo[4,3-e]pyrimidine-4,6-dione"
790
- #
791
- loop_
792
- _pdbx_chem_comp_audit.comp_id
793
- _pdbx_chem_comp_audit.action_type
794
- _pdbx_chem_comp_audit.date
795
- _pdbx_chem_comp_audit.processing_site
796
- 003 "Create component" 2007-02-06 RCSB
797
- 003 "Modify aromatic_flag" 2011-06-04 RCSB
798
- 003 "Modify descriptor" 2011-06-04 RCSB
799
- #
800
- data_004
801
- #
802
- _chem_comp.id 004
803
- _chem_comp.name "(2S)-amino(phenyl)ethanoic acid"
804
- _chem_comp.type "L-PEPTIDE LINKING"
805
- _chem_comp.pdbx_type ATOMP
806
- _chem_comp.formula "C8 H9 N O2"
807
- _chem_comp.mon_nstd_parent_comp_id ?
808
- _chem_comp.pdbx_synonyms L-Phenylglycine
809
- _chem_comp.pdbx_formal_charge 0
810
- _chem_comp.pdbx_initial_date 2010-04-27
811
- _chem_comp.pdbx_modified_date 2011-06-04
812
- _chem_comp.pdbx_ambiguous_flag N
813
- _chem_comp.pdbx_release_status REL
814
- _chem_comp.pdbx_replaced_by ?
815
- _chem_comp.pdbx_replaces ?
816
- _chem_comp.formula_weight 151.163
817
- _chem_comp.one_letter_code ?
818
- _chem_comp.three_letter_code 004
819
- _chem_comp.pdbx_model_coordinates_details ?
820
- _chem_comp.pdbx_model_coordinates_missing_flag N
821
- _chem_comp.pdbx_ideal_coordinates_details Corina
822
- _chem_comp.pdbx_ideal_coordinates_missing_flag N
823
- _chem_comp.pdbx_model_coordinates_db_code 3LIN
824
- _chem_comp.pdbx_subcomponent_list ?
825
- _chem_comp.pdbx_processing_site RCSB
826
- #
827
- loop_
828
- _chem_comp_atom.comp_id
829
- _chem_comp_atom.atom_id
830
- _chem_comp_atom.alt_atom_id
831
- _chem_comp_atom.type_symbol
832
- _chem_comp_atom.charge
833
- _chem_comp_atom.pdbx_align
834
- _chem_comp_atom.pdbx_aromatic_flag
835
- _chem_comp_atom.pdbx_leaving_atom_flag
836
- _chem_comp_atom.pdbx_stereo_config
837
- _chem_comp_atom.model_Cartn_x
838
- _chem_comp_atom.model_Cartn_y
839
- _chem_comp_atom.model_Cartn_z
840
- _chem_comp_atom.pdbx_model_Cartn_x_ideal
841
- _chem_comp_atom.pdbx_model_Cartn_y_ideal
842
- _chem_comp_atom.pdbx_model_Cartn_z_ideal
843
- _chem_comp_atom.pdbx_component_atom_id
844
- _chem_comp_atom.pdbx_component_comp_id
845
- _chem_comp_atom.pdbx_ordinal
846
- 004 C C C 0 1 N N N 30.985 2.380 53.450 -1.942 0.345 -0.239 C 004 1
847
- 004 N N N 0 1 N N N 32.395 0.449 52.598 -1.352 -1.578 1.124 N 004 2
848
- 004 O O O 0 1 N N N 31.212 2.275 54.630 -2.515 -0.429 -0.970 O 004 3
849
- 004 CA CA C 0 1 N N S 31.147 1.212 52.456 -1.028 -0.173 0.841 CA 004 4
850
- 004 CB CB C 0 1 Y N N 29.980 0.222 52.767 0.403 -0.070 0.379 CB 004 5
851
- 004 CE CE C 0 1 Y N N 27.618 -1.735 53.377 3.028 0.118 -0.466 CE 004 6
852
- 004 CD1 CD1 C 0 1 Y N N 27.924 -0.569 54.352 2.506 1.074 0.385 CD1 004 7
853
- 004 CD2 CD2 C 0 1 Y N N 28.503 -1.917 52.121 2.239 -0.934 -0.891 CD2 004 8
854
- 004 CG1 CG1 C 0 1 Y N N 29.094 0.389 54.029 1.194 0.979 0.808 CG1 004 9
855
- 004 CG2 CG2 C 0 1 Y N N 29.668 -0.949 51.814 0.927 -1.028 -0.468 CG2 004 10
856
- 004 OXT OXT O 0 1 N Y N 30.545 3.645 52.950 -2.117 1.667 -0.394 O2 004 11
857
- 004 HN HN H 0 1 N N N 32.417 -0.284 51.919 -1.235 -2.149 0.300 HN 004 12
858
- 004 HNA HNA H 0 1 N Y N 33.176 1.058 52.456 -0.796 -1.929 1.889 HNA 004 13
859
- 004 HA HA H 0 1 N N N 31.150 1.639 51.442 -1.162 0.420 1.745 HA 004 14
860
- 004 HE HE H 0 1 N N N 26.798 -2.411 53.572 4.052 0.194 -0.800 HE 004 15
861
- 004 HD1 HD1 H 0 1 N N N 27.329 -0.428 55.243 3.123 1.896 0.717 HD1 004 16
862
- 004 HD2 HD2 H 0 1 N N N 28.303 -2.736 51.446 2.647 -1.681 -1.557 HD2 004 17
863
- 004 HG1 HG1 H 0 1 N N N 29.302 1.204 54.707 0.786 1.726 1.474 HG1 004 18
864
- 004 HG2 HG2 H 0 1 N N N 30.267 -1.094 50.927 0.310 -1.851 -0.799 HG2 004 19
865
- 004 HXT HXT H 0 1 N Y N 30.490 4.267 53.666 -2.710 1.952 -1.103 H9 004 20
866
- #
867
- loop_
868
- _chem_comp_bond.comp_id
869
- _chem_comp_bond.atom_id_1
870
- _chem_comp_bond.atom_id_2
871
- _chem_comp_bond.value_order
872
- _chem_comp_bond.pdbx_aromatic_flag
873
- _chem_comp_bond.pdbx_stereo_config
874
- _chem_comp_bond.pdbx_ordinal
875
- 004 C O DOUB N N 1
876
- 004 C OXT SING N N 2
877
- 004 N HN SING N N 3
878
- 004 N HNA SING N N 4
879
- 004 CA C SING N N 5
880
- 004 CA N SING N N 6
881
- 004 CA CB SING N N 7
882
- 004 CA HA SING N N 8
883
- 004 CB CG1 SING Y N 9
884
- 004 CE CD1 SING Y N 10
885
- 004 CE HE SING N N 11
886
- 004 CD1 HD1 SING N N 12
887
- 004 CD2 CE DOUB Y N 13
888
- 004 CD2 HD2 SING N N 14
889
- 004 CG1 CD1 DOUB Y N 15
890
- 004 CG1 HG1 SING N N 16
891
- 004 CG2 CB DOUB Y N 17
892
- 004 CG2 CD2 SING Y N 18
893
- 004 CG2 HG2 SING N N 19
894
- 004 OXT HXT SING N N 20
895
- #
896
- loop_
897
- _pdbx_chem_comp_descriptor.comp_id
898
- _pdbx_chem_comp_descriptor.type
899
- _pdbx_chem_comp_descriptor.program
900
- _pdbx_chem_comp_descriptor.program_version
901
- _pdbx_chem_comp_descriptor.descriptor
902
- 004 SMILES ACDLabs 12.01 "O=C(O)C(N)c1ccccc1"
903
- 004 SMILES_CANONICAL CACTVS 3.370 "N[C@H](C(O)=O)c1ccccc1"
904
- 004 SMILES CACTVS 3.370 "N[CH](C(O)=O)c1ccccc1"
905
- 004 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)[C@@H](C(=O)O)N"
906
- 004 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)C(C(=O)O)N"
907
- 004 InChI InChI 1.03 "InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m0/s1"
908
- 004 InChIKey InChI 1.03 ZGUNAGUHMKGQNY-ZETCQYMHSA-N
909
- #
910
- loop_
911
- _pdbx_chem_comp_identifier.comp_id
912
- _pdbx_chem_comp_identifier.type
913
- _pdbx_chem_comp_identifier.program
914
- _pdbx_chem_comp_identifier.program_version
915
- _pdbx_chem_comp_identifier.identifier
916
- 004 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-amino(phenyl)ethanoic acid"
917
- 004 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanyl-2-phenyl-ethanoic acid"
918
- #
919
- loop_
920
- _pdbx_chem_comp_audit.comp_id
921
- _pdbx_chem_comp_audit.action_type
922
- _pdbx_chem_comp_audit.date
923
- _pdbx_chem_comp_audit.processing_site
924
- 004 "Create component" 2010-04-27 RCSB
925
- 004 "Modify descriptor" 2011-06-04 RCSB
926
- #
927
- data_0K3
928
- #
929
- _chem_comp.id 0K3
930
- _chem_comp.name "(2Z,6Z,10Z,14Z,18Z,22Z,26Z)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl dihydrogen phosphate"
931
- _chem_comp.type NON-POLYMER
932
- _chem_comp.pdbx_type HETAIN
933
- _chem_comp.formula "C40 H67 O4 P"
934
- _chem_comp.mon_nstd_parent_comp_id ?
935
- _chem_comp.pdbx_synonyms ?
936
- _chem_comp.pdbx_formal_charge 0
937
- _chem_comp.pdbx_initial_date 2012-01-27
938
- _chem_comp.pdbx_modified_date 2012-03-30
939
- _chem_comp.pdbx_ambiguous_flag N
940
- _chem_comp.pdbx_release_status REL
941
- _chem_comp.pdbx_replaced_by ?
942
- _chem_comp.pdbx_replaces ?
943
- _chem_comp.formula_weight 642.931
944
- _chem_comp.one_letter_code ?
945
- _chem_comp.three_letter_code 0K3
946
- _chem_comp.pdbx_model_coordinates_details ?
947
- _chem_comp.pdbx_model_coordinates_missing_flag N
948
- _chem_comp.pdbx_ideal_coordinates_details Corina
949
- _chem_comp.pdbx_ideal_coordinates_missing_flag N
950
- _chem_comp.pdbx_model_coordinates_db_code 4DE8
951
- _chem_comp.pdbx_subcomponent_list ?
952
- _chem_comp.pdbx_processing_site RCSB
953
- #
954
- loop_
955
- _chem_comp_atom.comp_id
956
- _chem_comp_atom.atom_id
957
- _chem_comp_atom.alt_atom_id
958
- _chem_comp_atom.type_symbol
959
- _chem_comp_atom.charge
960
- _chem_comp_atom.pdbx_align
961
- _chem_comp_atom.pdbx_aromatic_flag
962
- _chem_comp_atom.pdbx_leaving_atom_flag
963
- _chem_comp_atom.pdbx_stereo_config
964
- _chem_comp_atom.model_Cartn_x
965
- _chem_comp_atom.model_Cartn_y
966
- _chem_comp_atom.model_Cartn_z
967
- _chem_comp_atom.pdbx_model_Cartn_x_ideal
968
- _chem_comp_atom.pdbx_model_Cartn_y_ideal
969
- _chem_comp_atom.pdbx_model_Cartn_z_ideal
970
- _chem_comp_atom.pdbx_component_atom_id
971
- _chem_comp_atom.pdbx_component_comp_id
972
- _chem_comp_atom.pdbx_ordinal
973
- 0K3 O2 O2 O 0 1 N N N -19.554 9.782 39.037 6.094 -1.435 -1.574 O2 0K3 1
974
- 0K3 P P P 0 1 N N N -21.128 10.128 38.980 6.847 -1.907 -0.390 P 0K3 2
975
- 0K3 O O O 0 1 N N N -21.893 9.148 39.787 6.319 -3.368 0.034 O 0K3 3
976
- 0K3 O1 O1 O 0 1 N N N -21.410 11.605 39.552 8.415 -1.985 -0.747 O1 0K3 4
977
- 0K3 O3 O3 O 0 1 N N N -21.608 10.027 37.449 6.624 -0.881 0.830 O3 0K3 5
978
- 0K3 C C C 0 1 N N N -22.805 10.662 37.018 6.895 0.519 0.730 C 0K3 6
979
- 0K3 C1 C1 C 0 1 N N N -23.898 9.627 36.968 6.581 1.186 2.044 C1 0K3 7
980
- 0K3 C2 C2 C 0 1 N N N -24.455 9.278 35.805 5.941 2.329 2.062 C2 0K3 8
981
- 0K3 C3 C3 C 0 1 N N N -25.540 8.243 35.803 5.521 2.937 3.375 C3 0K3 9
982
- 0K3 C4 C4 C 0 1 N N N -23.966 9.906 34.520 5.624 3.035 0.768 C4 0K3 10
983
- 0K3 C5 C5 C 0 1 N N N -25.143 10.404 33.689 4.221 2.639 0.302 C5 0K3 11
984
- 0K3 C6 C6 C 0 1 N N N -24.655 11.319 32.590 3.904 3.345 -0.991 C6 0K3 12
985
- 0K3 C7 C7 C 0 1 N N N -25.438 11.550 31.526 3.648 2.650 -2.072 C7 0K3 13
986
- 0K3 C8 C8 C 0 1 N N N -24.982 12.451 30.419 3.182 3.347 -3.324 C8 0K3 14
987
- 0K3 C9 C9 C 0 1 N N N -26.777 10.859 31.473 3.819 1.153 -2.062 C9 0K3 15
988
- 0K3 C10 C10 C 0 1 N N N -27.728 11.447 30.440 2.489 0.490 -1.698 C10 0K3 16
989
- 0K3 C11 C11 C 0 1 N N N -29.093 11.422 31.086 2.660 -1.008 -1.688 C11 0K3 17
990
- 0K3 C12 C12 C 0 1 N N N -30.188 11.047 30.412 2.516 -1.676 -0.571 C12 0K3 18
991
- 0K3 C13 C13 C 0 1 N N N -31.527 11.030 31.089 2.637 -3.178 -0.571 C13 0K3 19
992
- 0K3 C14 C14 C 0 1 N N N -30.062 10.624 28.974 2.228 -0.943 0.714 C14 0K3 20
993
- 0K3 C15 C15 C 0 1 N N N -31.140 11.277 28.120 0.715 -0.849 0.920 C15 0K3 21
994
- 0K3 C16 C16 C 0 1 N N N -30.493 11.517 26.781 0.428 -0.116 2.205 C16 0K3 22
995
- 0K3 C17 C17 C 0 1 N N N -31.216 11.643 25.667 -0.205 1.030 2.178 C17 0K3 23
996
- 0K3 C39 C39 C 0 1 N N N -30.543 11.877 24.347 -0.576 1.717 3.467 C39 0K3 24
997
- 0K3 C18 C18 C 0 1 N N N -32.713 11.556 25.727 -0.563 1.662 0.858 C18 0K3 25
998
- 0K3 C19 C19 C 0 1 N N N -33.189 11.347 24.301 -1.987 1.259 0.469 C19 0K3 26
999
- 0K3 C20 C20 C 0 1 N N N -34.640 11.728 24.213 -2.345 1.890 -0.852 C20 0K3 27
1000
- 0K3 C21 C21 C 0 1 N N N -35.355 11.311 23.166 -2.590 1.136 -1.894 C21 0K3 28
1001
- 0K3 C22 C22 C 0 1 N N N -36.799 11.683 23.056 -3.086 1.757 -3.174 C22 0K3 29
1002
- 0K3 C23 C23 C 0 1 N N N -34.711 10.469 22.094 -2.377 -0.354 -1.812 C23 0K3 30
1003
- 0K3 C24 C24 C 0 1 N N N -35.816 9.723 21.359 -3.704 -1.042 -1.486 C24 0K3 31
1004
- 0K3 C25 C25 C 0 1 N N N -35.728 10.003 19.879 -3.490 -2.532 -1.404 C25 0K3 32
1005
- 0K3 C26 C26 C 0 1 N N N -36.493 9.306 19.030 -3.733 -3.168 -0.285 C26 0K3 33
1006
- 0K3 C27 C27 C 0 1 N N N -36.402 9.581 17.558 -3.673 -4.673 -0.246 C27 0K3 34
1007
- 0K3 C28 C28 C 0 1 N N N -37.432 8.245 19.562 -4.071 -2.395 0.963 C28 0K3 35
1008
- 0K3 C29 C29 C 0 1 N N N -38.755 8.293 18.805 -5.590 -2.252 1.079 C29 0K3 36
1009
- 0K3 C30 C30 C 0 1 N N N -39.855 8.638 19.778 -5.928 -1.479 2.327 C30 0K3 37
1010
- 0K3 C31 C31 C 0 1 N N N -40.954 9.307 19.396 -6.565 -0.338 2.238 C31 0K3 38
1011
- 0K3 C32 C32 C 0 1 N N N -42.005 9.617 20.421 -7.045 0.357 3.487 C32 0K3 39
1012
- 0K3 C33 C33 C 0 1 N N N -41.149 9.747 17.960 -6.818 0.281 0.888 C33 0K3 40
1013
- 0K3 C34 C34 C 0 1 N N N -39.928 10.516 17.460 -8.207 -0.125 0.392 C34 0K3 41
1014
- 0K3 C35 C35 C 0 1 N N N -40.104 12.008 17.622 -8.460 0.493 -0.958 C35 0K3 42
1015
- 0K3 C36 C36 C 0 1 N N N -39.080 12.826 17.333 -9.540 1.207 -1.160 C36 0K3 43
1016
- 0K3 C38 C38 C 0 1 N N N -39.226 14.310 17.486 -10.566 1.348 -0.065 C38 0K3 44
1017
- 0K3 C37 C37 C 0 1 N N N -37.776 12.256 16.859 -9.756 1.887 -2.487 C37 0K3 45
1018
- 0K3 H1 H1 H 0 1 N N N -21.295 8.518 40.171 6.422 -4.038 -0.655 H1 0K3 46
1019
- 0K3 H2 H2 H 0 1 N N N -20.590 12.003 39.820 8.970 -2.287 -0.015 H2 0K3 47
1020
- 0K3 H3 H3 H 0 1 N N N -22.657 11.095 36.018 7.947 0.669 0.488 H3 0K3 48
1021
- 0K3 H4 H4 H 0 1 N N N -23.079 11.458 37.726 6.276 0.953 -0.055 H4 0K3 49
1022
- 0K3 H5 H5 H 0 1 N N N -24.235 9.162 37.882 6.884 0.723 2.971 H5 0K3 50
1023
- 0K3 H6 H6 H 0 1 N N N -25.742 7.921 36.835 6.315 3.585 3.746 H6 0K3 51
1024
- 0K3 H7 H7 H 0 1 N N N -26.455 8.672 35.367 4.613 3.522 3.230 H7 0K3 52
1025
- 0K3 H8 H8 H 0 1 N N N -25.220 7.377 35.205 5.331 2.145 4.098 H8 0K3 53
1026
- 0K3 H9 H9 H 0 1 N N N -23.405 9.157 33.941 5.664 4.113 0.924 H9 0K3 54
1027
- 0K3 H10 H10 H 0 1 N N N -23.307 10.754 34.759 6.353 2.750 0.010 H10 0K3 55
1028
- 0K3 H11 H11 H 0 1 N N N -25.839 10.955 34.338 4.181 1.561 0.146 H11 0K3 56
1029
- 0K3 H12 H12 H 0 1 N N N -25.662 9.543 33.242 3.492 2.924 1.060 H12 0K3 57
1030
- 0K3 H13 H13 H 0 1 N N N -23.683 11.784 32.661 3.889 4.424 -1.028 H13 0K3 58
1031
- 0K3 H14 H14 H 0 1 N N N -23.984 12.849 30.657 4.046 3.625 -3.928 H14 0K3 59
1032
- 0K3 H15 H15 H 0 1 N N N -24.935 11.882 29.479 2.539 2.677 -3.895 H15 0K3 60
1033
- 0K3 H16 H16 H 0 1 N N N -25.692 13.284 30.309 2.624 4.244 -3.054 H16 0K3 61
1034
- 0K3 H17 H17 H 0 1 N N N -27.248 10.938 32.464 4.134 0.817 -3.050 H17 0K3 62
1035
- 0K3 H18 H18 H 0 1 N N N -26.612 9.799 31.229 4.575 0.878 -1.327 H18 0K3 63
1036
- 0K3 H19 H19 H 0 1 N N N -27.725 10.838 29.524 2.174 0.826 -0.710 H19 0K3 64
1037
- 0K3 H20 H20 H 0 1 N N N -27.438 12.479 30.194 1.733 0.764 -2.433 H20 0K3 65
1038
- 0K3 H21 H21 H 0 1 N N N -29.189 11.715 32.121 2.902 -1.529 -2.602 H21 0K3 66
1039
- 0K3 H22 H22 H 0 1 N N N -31.417 11.370 32.129 3.675 -3.459 -0.392 H22 0K3 67
1040
- 0K3 H23 H23 H 0 1 N N N -32.216 11.701 30.555 2.007 -3.594 0.216 H23 0K3 68
1041
- 0K3 H24 H24 H 0 1 N N N -31.930 10.007 31.079 2.316 -3.569 -1.537 H24 0K3 69
1042
- 0K3 H25 H25 H 0 1 N N N -30.165 9.531 28.910 2.676 -1.484 1.548 H25 0K3 70
1043
- 0K3 H26 H26 H 0 1 N N N -29.073 10.922 28.596 2.651 0.060 0.663 H26 0K3 71
1044
- 0K3 H27 H27 H 0 1 N N N -31.463 12.228 28.568 0.268 -0.308 0.086 H27 0K3 72
1045
- 0K3 H28 H28 H 0 1 N N N -32.007 10.608 28.015 0.292 -1.852 0.972 H28 0K3 73
1046
- 0K3 H29 H29 H 0 1 N N N -29.417 11.589 26.721 0.745 -0.536 3.149 H29 0K3 74
1047
- 0K3 H30 H30 H 0 1 N N N -29.453 11.912 24.492 -1.565 1.386 3.784 H30 0K3 75
1048
- 0K3 H31 H31 H 0 1 N N N -30.795 11.058 23.657 0.155 1.466 4.236 H31 0K3 76
1049
- 0K3 H32 H32 H 0 1 N N N -30.887 12.832 23.924 -0.586 2.796 3.314 H32 0K3 77
1050
- 0K3 H33 H33 H 0 1 N N N -33.132 12.488 26.135 -0.505 2.747 0.946 H33 0K3 78
1051
- 0K3 H34 H34 H 0 1 N N N -33.020 10.709 26.358 0.133 1.322 0.091 H34 0K3 79
1052
- 0K3 H35 H35 H 0 1 N N N -33.067 10.290 24.022 -2.046 0.174 0.380 H35 0K3 80
1053
- 0K3 H36 H36 H 0 1 N N N -32.600 11.977 23.619 -2.684 1.599 1.235 H36 0K3 81
1054
- 0K3 H37 H37 H 0 1 N N N -35.097 12.330 24.985 -2.400 2.966 -0.939 H37 0K3 82
1055
- 0K3 H38 H38 H 0 1 N N N -37.088 12.294 23.924 -2.235 2.028 -3.799 H38 0K3 83
1056
- 0K3 H39 H39 H 0 1 N N N -36.960 12.259 22.133 -3.714 1.042 -3.706 H39 0K3 84
1057
- 0K3 H40 H40 H 0 1 N N N -37.412 10.770 23.030 -3.667 2.650 -2.944 H40 0K3 85
1058
- 0K3 H41 H41 H 0 1 N N N -34.015 9.750 22.551 -2.003 -0.720 -2.769 H41 0K3 86
1059
- 0K3 H42 H42 H 0 1 N N N -34.163 11.114 21.391 -1.651 -0.575 -1.030 H42 0K3 87
1060
- 0K3 H43 H43 H 0 1 N N N -36.794 10.056 21.736 -4.077 -0.676 -0.530 H43 0K3 88
1061
- 0K3 H44 H44 H 0 1 N N N -35.705 8.643 21.533 -4.430 -0.822 -2.268 H44 0K3 89
1062
- 0K3 H45 H45 H 0 1 N N N -35.053 10.760 19.508 -3.137 -3.075 -2.268 H45 0K3 90
1063
- 0K3 H46 H46 H 0 1 N N N -35.669 10.381 17.379 -4.657 -5.082 -0.479 H46 0K3 91
1064
- 0K3 H47 H47 H 0 1 N N N -36.084 8.668 17.034 -2.950 -5.028 -0.980 H47 0K3 92
1065
- 0K3 H48 H48 H 0 1 N N N -37.387 9.896 17.182 -3.371 -4.999 0.749 H48 0K3 93
1066
- 0K3 H49 H49 H 0 1 N N N -37.617 8.425 20.631 -3.688 -2.926 1.835 H49 0K3 94
1067
- 0K3 H50 H50 H 0 1 N N N -36.973 7.254 19.431 -3.616 -1.405 0.912 H50 0K3 95
1068
- 0K3 H51 H51 H 0 1 N N N -38.703 9.059 18.017 -5.972 -1.721 0.208 H51 0K3 96
1069
- 0K3 H52 H52 H 0 1 N N N -38.957 7.312 18.350 -6.045 -3.241 1.130 H52 0K3 97
1070
- 0K3 H53 H53 H 0 1 N N N -39.755 8.338 20.811 -5.645 -1.865 3.295 H53 0K3 98
1071
- 0K3 H54 H54 H 0 1 N N N -41.692 9.223 21.399 -6.268 1.028 3.851 H54 0K3 99
1072
- 0K3 H55 H55 H 0 1 N N N -42.139 10.707 20.491 -7.944 0.931 3.261 H55 0K3 100
1073
- 0K3 H56 H56 H 0 1 N N N -42.955 9.149 20.125 -7.272 -0.386 4.252 H56 0K3 101
1074
- 0K3 H57 H57 H 0 1 N N N -42.035 10.396 17.899 -6.765 1.367 0.970 H57 0K3 102
1075
- 0K3 H58 H58 H 0 1 N N N -41.300 8.860 17.328 -6.064 -0.068 0.182 H58 0K3 103
1076
- 0K3 H59 H59 H 0 1 N N N -39.775 10.288 16.395 -8.261 -1.211 0.311 H59 0K3 104
1077
- 0K3 H60 H60 H 0 1 N N N -39.046 10.196 18.034 -8.961 0.223 1.098 H60 0K3 105
1078
- 0K3 H61 H61 H 0 1 N N N -41.044 12.412 17.967 -7.751 0.348 -1.760 H61 0K3 106
1079
- 0K3 H62 H62 H 0 1 N N N -40.241 14.545 17.840 -10.327 2.218 0.546 H62 0K3 107
1080
- 0K3 H63 H63 H 0 1 N N N -38.489 14.678 18.215 -11.554 1.474 -0.508 H63 0K3 108
1081
- 0K3 H64 H64 H 0 1 N N N -39.055 14.797 16.515 -10.558 0.453 0.557 H64 0K3 109
1082
- 0K3 H65 H65 H 0 1 N N N -37.852 11.160 16.807 -9.321 2.886 -2.459 H65 0K3 110
1083
- 0K3 H66 H66 H 0 1 N N N -37.543 12.655 15.861 -9.278 1.306 -3.276 H66 0K3 111
1084
- 0K3 H67 H67 H 0 1 N N N -36.977 12.535 17.561 -10.825 1.962 -2.688 H67 0K3 112
1085
- #
1086
- loop_
1087
- _chem_comp_bond.comp_id
1088
- _chem_comp_bond.atom_id_1
1089
- _chem_comp_bond.atom_id_2
1090
- _chem_comp_bond.value_order
1091
- _chem_comp_bond.pdbx_aromatic_flag
1092
- _chem_comp_bond.pdbx_stereo_config
1093
- _chem_comp_bond.pdbx_ordinal
1094
- 0K3 C37 C36 SING N N 1
1095
- 0K3 C36 C38 SING N N 2
1096
- 0K3 C36 C35 DOUB N N 3
1097
- 0K3 C34 C35 SING N N 4
1098
- 0K3 C34 C33 SING N N 5
1099
- 0K3 C27 C26 SING N N 6
1100
- 0K3 C33 C31 SING N N 7
1101
- 0K3 C29 C28 SING N N 8
1102
- 0K3 C29 C30 SING N N 9
1103
- 0K3 C26 C28 SING N N 10
1104
- 0K3 C26 C25 DOUB N Z 11
1105
- 0K3 C31 C30 DOUB N Z 12
1106
- 0K3 C31 C32 SING N N 13
1107
- 0K3 C25 C24 SING N N 14
1108
- 0K3 C24 C23 SING N N 15
1109
- 0K3 C23 C21 SING N N 16
1110
- 0K3 C22 C21 SING N N 17
1111
- 0K3 C21 C20 DOUB N Z 18
1112
- 0K3 C20 C19 SING N N 19
1113
- 0K3 C19 C18 SING N N 20
1114
- 0K3 C39 C17 SING N N 21
1115
- 0K3 C17 C18 SING N N 22
1116
- 0K3 C17 C16 DOUB N Z 23
1117
- 0K3 C16 C15 SING N N 24
1118
- 0K3 C15 C14 SING N N 25
1119
- 0K3 C14 C12 SING N N 26
1120
- 0K3 C12 C11 DOUB N Z 27
1121
- 0K3 C12 C13 SING N N 28
1122
- 0K3 C8 C7 SING N N 29
1123
- 0K3 C10 C11 SING N N 30
1124
- 0K3 C10 C9 SING N N 31
1125
- 0K3 C9 C7 SING N N 32
1126
- 0K3 C7 C6 DOUB N Z 33
1127
- 0K3 C6 C5 SING N N 34
1128
- 0K3 C5 C4 SING N N 35
1129
- 0K3 C4 C2 SING N N 36
1130
- 0K3 C3 C2 SING N N 37
1131
- 0K3 C2 C1 DOUB N Z 38
1132
- 0K3 C1 C SING N N 39
1133
- 0K3 C O3 SING N N 40
1134
- 0K3 O3 P SING N N 41
1135
- 0K3 P O2 DOUB N N 42
1136
- 0K3 P O1 SING N N 43
1137
- 0K3 P O SING N N 44
1138
- 0K3 O H1 SING N N 45
1139
- 0K3 O1 H2 SING N N 46
1140
- 0K3 C H3 SING N N 47
1141
- 0K3 C H4 SING N N 48
1142
- 0K3 C1 H5 SING N N 49
1143
- 0K3 C3 H6 SING N N 50
1144
- 0K3 C3 H7 SING N N 51
1145
- 0K3 C3 H8 SING N N 52
1146
- 0K3 C4 H9 SING N N 53
1147
- 0K3 C4 H10 SING N N 54
1148
- 0K3 C5 H11 SING N N 55
1149
- 0K3 C5 H12 SING N N 56
1150
- 0K3 C6 H13 SING N N 57
1151
- 0K3 C8 H14 SING N N 58
1152
- 0K3 C8 H15 SING N N 59
1153
- 0K3 C8 H16 SING N N 60
1154
- 0K3 C9 H17 SING N N 61
1155
- 0K3 C9 H18 SING N N 62
1156
- 0K3 C10 H19 SING N N 63
1157
- 0K3 C10 H20 SING N N 64
1158
- 0K3 C11 H21 SING N N 65
1159
- 0K3 C13 H22 SING N N 66
1160
- 0K3 C13 H23 SING N N 67
1161
- 0K3 C13 H24 SING N N 68
1162
- 0K3 C14 H25 SING N N 69
1163
- 0K3 C14 H26 SING N N 70
1164
- 0K3 C15 H27 SING N N 71
1165
- 0K3 C15 H28 SING N N 72
1166
- 0K3 C16 H29 SING N N 73
1167
- 0K3 C39 H30 SING N N 74
1168
- 0K3 C39 H31 SING N N 75
1169
- 0K3 C39 H32 SING N N 76
1170
- 0K3 C18 H33 SING N N 77
1171
- 0K3 C18 H34 SING N N 78
1172
- 0K3 C19 H35 SING N N 79
1173
- 0K3 C19 H36 SING N N 80
1174
- 0K3 C20 H37 SING N N 81
1175
- 0K3 C22 H38 SING N N 82
1176
- 0K3 C22 H39 SING N N 83
1177
- 0K3 C22 H40 SING N N 84
1178
- 0K3 C23 H41 SING N N 85
1179
- 0K3 C23 H42 SING N N 86
1180
- 0K3 C24 H43 SING N N 87
1181
- 0K3 C24 H44 SING N N 88
1182
- 0K3 C25 H45 SING N N 89
1183
- 0K3 C27 H46 SING N N 90
1184
- 0K3 C27 H47 SING N N 91
1185
- 0K3 C27 H48 SING N N 92
1186
- 0K3 C28 H49 SING N N 93
1187
- 0K3 C28 H50 SING N N 94
1188
- 0K3 C29 H51 SING N N 95
1189
- 0K3 C29 H52 SING N N 96
1190
- 0K3 C30 H53 SING N N 97
1191
- 0K3 C32 H54 SING N N 98
1192
- 0K3 C32 H55 SING N N 99
1193
- 0K3 C32 H56 SING N N 100
1194
- 0K3 C33 H57 SING N N 101
1195
- 0K3 C33 H58 SING N N 102
1196
- 0K3 C34 H59 SING N N 103
1197
- 0K3 C34 H60 SING N N 104
1198
- 0K3 C35 H61 SING N N 105
1199
- 0K3 C38 H62 SING N N 106
1200
- 0K3 C38 H63 SING N N 107
1201
- 0K3 C38 H64 SING N N 108
1202
- 0K3 C37 H65 SING N N 109
1203
- 0K3 C37 H66 SING N N 110
1204
- 0K3 C37 H67 SING N N 111
1205
- #
1206
- loop_
1207
- _pdbx_chem_comp_descriptor.comp_id
1208
- _pdbx_chem_comp_descriptor.type
1209
- _pdbx_chem_comp_descriptor.program
1210
- _pdbx_chem_comp_descriptor.program_version
1211
- _pdbx_chem_comp_descriptor.descriptor
1212
- 0K3 SMILES ACDLabs 12.01 "O=P(OC\C=C(/CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC\C=C(/C)C)C)(O)O"
1213
- 0K3 InChI InChI 1.03
1214
- ;InChI=1S/C40H67O4P/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-44-45(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H2,41,42,43)/b34-19-,35-21-,36-23-,37-25-,38-27-,39-29-,40-31-
1215
- ;
1216
- 0K3 InChIKey InChI 1.03 KVTNIWHEHVWGJC-DLTKSLTJSA-N
1217
- 0K3 SMILES_CANONICAL CACTVS 3.370 "CC(C)=CCCC(/C)=C\CCC(/C)=C\CCC(/C)=C\CCC(/C)=C\CCC(/C)=C\CCC(/C)=C\CCC(/C)=C\CO[P](O)(O)=O"
1218
- 0K3 SMILES CACTVS 3.370 "CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(O)=O"
1219
- 0K3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=CCC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)C"
1220
- 0K3 SMILES "OpenEye OEToolkits" 1.7.6 "CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)O)C)C)C)C)C)C)C)C"
1221
- #
1222
- loop_
1223
- _pdbx_chem_comp_identifier.comp_id
1224
- _pdbx_chem_comp_identifier.type
1225
- _pdbx_chem_comp_identifier.program
1226
- _pdbx_chem_comp_identifier.program_version
1227
- _pdbx_chem_comp_identifier.identifier
1228
- 0K3 "SYSTEMATIC NAME" ACDLabs 12.01 "(2Z,6Z,10Z,14Z,18Z,22Z,26Z)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl dihydrogen phosphate"
1229
- 0K3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2Z,6Z,10Z,14Z,18Z,22Z,26Z)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl] dihydrogen phosphate"
1230
- #
1231
- loop_
1232
- _pdbx_chem_comp_audit.comp_id
1233
- _pdbx_chem_comp_audit.action_type
1234
- _pdbx_chem_comp_audit.date
1235
- _pdbx_chem_comp_audit.processing_site
1236
- 0K3 "Create component" 2012-01-27 RCSB
1237
- #
1238
- data_NTP
1239
- #
1240
- _chem_comp.id NTP
1241
- _chem_comp.name "HEPARIN PENTASACCHARIDE"
1242
- _chem_comp.type SACCHARIDE
1243
- _chem_comp.pdbx_type HETAIN
1244
- _chem_comp.formula "C36 H60 O55 S9"
1245
- _chem_comp.mon_nstd_parent_comp_id ?
1246
- _chem_comp.pdbx_synonyms ?
1247
- _chem_comp.pdbx_formal_charge 0
1248
- _chem_comp.pdbx_initial_date 1999-07-08
1249
- _chem_comp.pdbx_modified_date 2011-06-04
1250
- _chem_comp.pdbx_ambiguous_flag N
1251
- _chem_comp.pdbx_release_status REL
1252
- _chem_comp.pdbx_replaced_by ?
1253
- _chem_comp.pdbx_replaces ?
1254
- _chem_comp.formula_weight 1661.414
1255
- _chem_comp.one_letter_code ?
1256
- _chem_comp.three_letter_code NTP
1257
- _chem_comp.pdbx_model_coordinates_details ?
1258
- _chem_comp.pdbx_model_coordinates_missing_flag N
1259
- _chem_comp.pdbx_ideal_coordinates_details ?
1260
- _chem_comp.pdbx_ideal_coordinates_missing_flag N
1261
- _chem_comp.pdbx_model_coordinates_db_code 1E03
1262
- _chem_comp.pdbx_subcomponent_list ?
1263
- _chem_comp.pdbx_processing_site RCSB
1264
- #
1265
- loop_
1266
- _chem_comp_atom.comp_id
1267
- _chem_comp_atom.atom_id
1268
- _chem_comp_atom.alt_atom_id
1269
- _chem_comp_atom.type_symbol
1270
- _chem_comp_atom.charge
1271
- _chem_comp_atom.pdbx_align
1272
- _chem_comp_atom.pdbx_aromatic_flag
1273
- _chem_comp_atom.pdbx_leaving_atom_flag
1274
- _chem_comp_atom.pdbx_stereo_config
1275
- _chem_comp_atom.model_Cartn_x
1276
- _chem_comp_atom.model_Cartn_y
1277
- _chem_comp_atom.model_Cartn_z
1278
- _chem_comp_atom.pdbx_model_Cartn_x_ideal
1279
- _chem_comp_atom.pdbx_model_Cartn_y_ideal
1280
- _chem_comp_atom.pdbx_model_Cartn_z_ideal
1281
- _chem_comp_atom.pdbx_component_atom_id
1282
- _chem_comp_atom.pdbx_component_comp_id
1283
- _chem_comp_atom.pdbx_ordinal
1284
- NTP O10 O10 O 0 1 N N N 53.712 -3.021 -8.830 -0.345 1.598 -10.639 O10 NTP 1
1285
- NTP C11 C11 C 0 1 N N N 52.310 -3.248 -8.954 -0.804 1.370 -11.973 C11 NTP 2
1286
- NTP C12 C12 C 0 1 N N R 54.145 -1.800 -9.431 0.156 0.351 -10.156 C12 NTP 3
1287
- NTP C13 C13 C 0 1 N N R 54.807 -2.104 -10.784 -0.530 0.000 -8.834 C13 NTP 4
1288
- NTP O14 O14 O 0 1 N N N 55.176 -0.856 -11.417 -0.053 -1.257 -8.361 O14 NTP 5
1289
- NTP C15 C15 C 0 1 N N N 53.806 -2.803 -11.734 -2.042 -0.078 -9.053 C15 NTP 6
1290
- NTP O16 O16 O 0 1 N N N 53.824 -2.078 -12.963 -2.319 -0.948 -10.153 O16 NTP 7
1291
- NTP S17 S17 S 0 1 N N N 52.496 -2.092 -13.858 -3.832 -0.994 -10.307 S17 NTP 8
1292
- NTP O18 O18 O 0 1 N N N 52.107 -0.725 -13.969 -4.226 0.122 -11.263 O18 NTP 9
1293
- NTP O19 O19 O 0 1 N N N 51.546 -2.899 -13.167 -4.114 -2.206 -10.993 O19 NTP 10
1294
- NTP O1A O1A O 0 1 N N N 52.927 -2.627 -15.103 -4.361 -0.623 -9.041 O1A NTP 11
1295
- NTP C1B C1B C 0 1 N N S 55.171 -1.076 -8.552 1.667 0.461 -9.920 C1B NTP 12
1296
- NTP O1C O1C O 0 1 N N N 54.590 -0.794 -7.283 2.336 0.641 -11.170 O1C NTP 13
1297
- NTP C1D C1D C 0 1 N N N 55.260 -1.470 -6.218 3.511 1.408 -10.902 C1D NTP 14
1298
- NTP C1E C1E C 0 1 N N R 55.583 0.229 -9.276 2.153 -0.829 -9.254 C1E NTP 15
1299
- NTP O1F O1F O 0 1 N N N 56.662 0.852 -8.554 3.528 -0.692 -8.891 O1F NTP 16
1300
- NTP S1G S1G S 0 1 N N N 56.257 2.134 -7.664 4.181 -2.047 -9.120 S1G NTP 17
1301
- NTP O1H O1H O 0 1 N N N 55.243 1.651 -6.789 5.529 -1.904 -8.692 O1H NTP 18
1302
- NTP O1I O1I O 0 1 N N N 55.780 3.108 -8.597 4.247 -2.273 -10.624 O1I NTP 19
1303
- NTP O1J O1J O 0 1 N N N 57.463 2.502 -6.989 3.259 -3.009 -8.625 O1J NTP 20
1304
- NTP C1K C1K C 0 1 N N R 56.152 -0.125 -10.670 1.316 -1.091 -8.000 C1K NTP 21
1305
- NTP O1L O1L O 0 1 N N N 57.294 -0.943 -10.404 1.441 0.015 -7.105 O1L NTP 22
1306
- NTP C20 C20 C 0 1 N N S 58.435 -0.842 -11.259 0.754 -0.343 -5.905 C20 NTP 23
1307
- NTP C21 C21 C 0 1 N N S 59.192 -2.207 -11.201 0.387 0.922 -5.127 C21 NTP 24
1308
- NTP O22 O22 O 0 1 N N N 60.397 -2.145 -11.960 -0.323 0.571 -3.941 O22 NTP 25
1309
- NTP C23 C23 C 0 1 N N N 58.265 -3.315 -11.774 -0.479 1.803 -5.989 C23 NTP 26
1310
- NTP O24 O24 O 0 1 N N N 58.095 -3.428 -13.018 -1.667 1.873 -5.779 O24 NTP 27
1311
- NTP O25 O25 O 0 1 N N N 57.490 -3.931 -11.003 0.067 2.512 -6.989 O25 NTP 28
1312
- NTP C26 C26 C 0 1 N N S 59.383 0.272 -10.781 1.663 -1.218 -5.034 C26 NTP 29
1313
- NTP O27 O27 O 0 1 N N N 58.743 1.546 -10.743 1.894 -2.468 -5.687 O27 NTP 30
1314
- NTP C28 C28 C 0 1 N N N 59.565 2.620 -11.209 3.188 -2.915 -5.278 C28 NTP 31
1315
- NTP C29 C29 C 0 1 N N R 60.578 0.288 -11.731 0.968 -1.457 -3.689 C29 NTP 32
1316
- NTP O2A O2A O 0 1 N N N 61.468 1.329 -11.367 1.857 -2.146 -2.807 O2A NTP 33
1317
- NTP C2B C2B C 0 1 N N N 62.097 1.946 -12.486 1.045 -2.938 -1.938 C2B NTP 34
1318
- NTP C2C C2C C 0 1 N N R 61.294 -1.073 -11.683 0.586 -0.107 -3.078 C2C NTP 35
1319
- NTP O2D O2D O 0 1 N N N 62.321 -1.032 -12.682 -0.032 -0.319 -1.807 O2D NTP 36
1320
- NTP C30 C30 C 0 1 N N R 63.336 -2.033 -12.688 -0.020 0.937 -1.128 C30 NTP 37
1321
- NTP C31 C31 C 0 1 N N R 64.691 -1.338 -12.430 0.820 0.823 0.145 C31 NTP 38
1322
- NTP O32 O32 O 0 1 N N N 65.788 -2.256 -12.488 0.859 2.082 0.813 O32 NTP 39
1323
- NTP C33 C33 C 0 1 N N N 64.696 -0.691 -11.029 2.243 0.398 -0.223 C33 NTP 40
1324
- NTP O34 O34 O 0 1 N N N 64.206 -1.648 -10.083 3.001 0.187 0.969 O34 NTP 41
1325
- NTP S35 S35 S 0 1 N N N 64.078 -1.158 -8.538 4.398 -0.230 0.534 S35 NTP 42
1326
- NTP O36 O36 O 0 1 N N N 62.675 -1.035 -8.292 4.953 -0.931 1.639 O36 NTP 43
1327
- NTP O37 O37 O 0 1 N N N 64.754 0.096 -8.471 5.228 1.037 0.390 O37 NTP 44
1328
- NTP O38 O38 O 0 1 N N N 64.702 -2.192 -7.775 4.254 -0.749 -0.780 O38 NTP 45
1329
- NTP C39 C39 C 0 1 N N S 63.419 -2.740 -14.041 -1.452 1.330 -0.747 C39 NTP 46
1330
- NTP O3A O3A O 0 1 N N N 62.220 -3.406 -14.370 -2.210 1.585 -1.931 O3A NTP 47
1331
- NTP S3B S3B S 0 1 N N N 61.673 -3.015 -15.844 -3.356 0.584 -1.944 S3B NTP 48
1332
- NTP O3C O3C O 0 1 N N N 62.713 -3.414 -16.727 -4.074 0.833 -3.145 O3C NTP 49
1333
- NTP O3D O3D O 0 1 N N N 60.455 -3.724 -15.975 -4.301 0.959 -0.811 O3D NTP 50
1334
- NTP O3E O3E O 0 1 N N N 61.514 -1.597 -15.793 -2.784 -0.662 -1.572 O3E NTP 51
1335
- NTP C3F C3F C 0 1 N N R 64.580 -3.725 -14.002 -1.399 2.595 0.115 C3F NTP 52
1336
- NTP O3G O3G O 0 1 N N N 64.550 -4.691 -15.017 -2.708 2.895 0.603 O3G NTP 53
1337
- NTP S3H S3H S 0 1 N N N 65.852 -5.582 -15.384 -2.950 4.373 0.332 S3H NTP 54
1338
- NTP O3I O3I O 0 1 N N N 66.600 -4.754 -16.274 -3.115 4.539 -1.171 O3I NTP 55
1339
- NTP O3J O3J O 0 1 N N N 65.367 -6.767 -15.997 -4.222 4.666 0.895 O3J NTP 56
1340
- NTP O3K O3K O 0 1 N N N 66.531 -5.845 -14.153 -1.734 5.030 0.662 O3K NTP 57
1341
- NTP C3L C3L C 0 1 N N R 65.897 -2.982 -13.753 -0.455 2.356 1.295 C3L NTP 58
1342
- NTP O3M O3M O 0 1 N N N 66.200 -2.057 -14.811 -0.922 1.242 2.059 O3M NTP 59
1343
- NTP C40 C40 C 0 1 N N S 67.233 -1.080 -14.563 -1.119 1.711 3.395 C40 NTP 60
1344
- NTP C41 C41 C 0 1 N N R 66.909 0.179 -15.416 0.121 1.398 4.235 C41 NTP 61
1345
- NTP O42 O42 O 0 1 N N N 67.145 -0.139 -16.792 0.363 -0.006 4.235 O42 NTP 62
1346
- NTP C43 C43 C 0 1 N N N 65.437 0.615 -15.303 1.312 2.113 3.652 C43 NTP 63
1347
- NTP O44 O44 O 0 1 N N N 65.195 1.740 -14.783 2.253 1.479 3.237 O44 NTP 64
1348
- NTP O45 O45 O 0 1 N N N 64.653 0.229 -16.221 1.328 3.454 3.594 O45 NTP 65
1349
- NTP C46 C46 C 0 1 N N S 68.593 -1.674 -15.016 -2.332 1.007 4.014 C46 NTP 66
1350
- NTP O47 O47 O 0 1 N N N 69.362 -2.095 -13.910 -2.615 1.576 5.294 O47 NTP 67
1351
- NTP C48 C48 C 0 1 N N N 69.493 -3.509 -13.851 -4.024 1.452 5.498 C48 NTP 68
1352
- NTP C49 C49 C 0 1 N N R 69.390 -0.640 -15.857 -2.007 -0.481 4.169 C49 NTP 69
1353
- NTP O4A O4A O 0 1 N N N 70.623 -1.241 -16.279 -1.863 -1.076 2.878 O4A NTP 70
1354
- NTP S4B S4B S 0 1 N N N 72.010 -0.401 -16.193 -2.660 -2.373 2.901 S4B NTP 71
1355
- NTP O4C O4C O 0 1 N N N 71.780 0.846 -16.859 -4.134 -1.999 2.966 O4C NTP 72
1356
- NTP O4D O4D O 0 1 N N N 72.279 -0.249 -14.798 -2.468 -2.966 1.624 O4D NTP 73
1357
- NTP O4E O4E O 0 1 N N N 72.968 -1.231 -16.866 -2.362 -2.987 4.147 O4E NTP 74
1358
- NTP C4F C4F C 0 1 N N R 68.530 -0.248 -17.098 -0.700 -0.628 4.952 C4F NTP 75
1359
- NTP O4G O4G O 0 1 N N N 68.982 0.986 -17.638 -0.839 -0.006 6.231 O4G NTP 76
1360
- NTP C50 C50 C 0 1 N N R 68.647 1.224 -19.009 0.060 -0.675 7.116 C50 NTP 77
1361
- NTP C51 C51 C 0 1 N N R 69.775 0.751 -19.917 -0.732 -1.358 8.232 C51 NTP 78
1362
- NTP O52 O52 O 0 1 N N N 69.602 1.087 -21.287 0.159 -2.052 9.103 O52 NTP 79
1363
- NTP C53 C53 C 0 1 N N N 70.041 -0.753 -19.817 -1.718 -2.353 7.617 C53 NTP 80
1364
- NTP O54 O54 O 0 1 N N N 69.187 -1.466 -20.708 -2.542 -2.905 8.646 O54 NTP 81
1365
- NTP S55 S55 S 0 1 N N N 69.206 -3.085 -20.564 -3.496 -3.880 7.971 S55 NTP 82
1366
- NTP O56 O56 O 0 1 N N N 68.508 -3.342 -19.341 -4.607 -4.004 8.848 O56 NTP 83
1367
- NTP O57 O57 O 0 1 N N N 70.589 -3.429 -20.500 -3.563 -3.475 6.611 O57 NTP 84
1368
- NTP O58 O58 O 0 1 N N N 68.546 -3.589 -21.721 -2.820 -5.244 7.963 O58 NTP 85
1369
- NTP C59 C59 C 0 1 N N S 68.327 2.707 -19.211 1.022 0.343 7.738 C59 NTP 86
1370
- NTP O5A O5A O 0 1 N N N 67.144 3.021 -18.461 1.872 0.881 6.724 O5A NTP 87
1371
- NTP S5B S5B S 0 1 N N N 67.140 4.195 -17.357 1.904 2.389 6.931 S5B NTP 88
1372
- NTP O5C O5C O 0 1 N N N 67.960 3.712 -16.303 2.738 2.903 5.902 O5C NTP 89
1373
- NTP O5D O5D O 0 1 N N N 65.773 4.326 -16.974 2.643 2.654 8.235 O5D NTP 90
1374
- NTP O5E O5E O 0 1 N N N 67.646 5.364 -17.996 0.556 2.774 7.166 O5E NTP 91
1375
- NTP C5F C5F C 0 1 N N R 68.047 2.905 -20.712 1.868 -0.368 8.799 C5F NTP 92
1376
- NTP O5G O5G O 0 1 N N N 67.629 4.230 -21.017 2.668 0.590 9.494 O5G NTP 93
1377
- NTP S5H S5H S 0 1 N N N 66.269 4.363 -21.897 4.087 0.039 9.526 S5H NTP 94
1378
- NTP O5I O5I O 0 1 N N N 65.229 4.364 -20.924 4.637 0.118 8.109 O5I NTP 95
1379
- NTP O5J O5J O 0 1 N N N 66.261 3.212 -22.728 4.845 0.969 10.287 O5J NTP 96
1380
- NTP O5K O5K O 0 1 N N N 66.382 5.576 -22.633 3.956 -1.346 9.813 O5K NTP 97
1381
- NTP C5L C5L C 0 1 N N S 69.217 2.427 -21.579 0.939 -1.074 9.789 C5L NTP 98
1382
- NTP O5M O5M O 0 1 N N N 70.312 3.319 -21.587 0.072 -0.114 10.395 O5M NTP 99
1383
- NTP C5N C5N C 0 1 N N N 70.715 3.715 -22.897 -0.763 -0.829 11.306 C5N NTP 100
1384
- NTP H111 1H11 H 0 0 N N N 51.971 -4.201 -8.484 -1.275 2.275 -12.355 H111 NTP 101
1385
- NTP H112 2H11 H 0 0 N N N 51.732 -2.383 -8.551 0.040 1.104 -12.608 H112 NTP 102
1386
- NTP H113 3H11 H 0 0 N N N 51.994 -3.200 -10.022 -1.529 0.555 -11.973 H113 NTP 103
1387
- NTP H12 H12 H 0 1 N N N 53.249 -1.147 -9.558 -0.041 -0.430 -10.889 H12 NTP 104
1388
- NTP H13 H13 H 0 1 N N N 55.691 -2.757 -10.600 -0.311 0.772 -8.096 H13 NTP 105
1389
- NTP H151 1H15 H 0 0 N N N 54.011 -3.891 -11.863 -2.520 -0.466 -8.154 H151 NTP 106
1390
- NTP H152 2H15 H 0 0 N N N 52.784 -2.902 -11.298 -2.430 0.916 -9.271 H152 NTP 107
1391
- NTP HO8 HO8 H 0 1 N N N 51.319 -0.733 -14.499 -5.188 0.085 -11.355 HO8 NTP 108
1392
- NTP H1B H1B H 0 1 N N N 56.073 -1.708 -8.385 1.875 1.309 -9.268 H1B NTP 109
1393
- NTP H1D1 1H1D H 0 0 N N N 54.805 -1.249 -5.224 4.057 1.572 -11.831 H1D1 NTP 110
1394
- NTP H1D2 2H1D H 0 0 N N N 55.306 -2.568 -6.404 3.228 2.369 -10.473 H1D2 NTP 111
1395
- NTP H1D3 3H1D H 0 0 N N N 56.351 -1.242 -6.220 4.145 0.868 -10.199 H1D3 NTP 112
1396
- NTP H1E H1E H 0 1 N N N 54.693 0.897 -9.346 2.041 -1.662 -9.948 H1E NTP 113
1397
- NTP HO1 HO1 H 0 1 N N N 55.541 3.863 -8.072 4.663 -3.135 -10.759 HO1 NTP 114
1398
- NTP H1K H1K H 0 1 N N N 56.418 0.778 -11.267 1.674 -1.996 -7.508 H1K NTP 115
1399
- NTP H20 H20 H 0 1 N N N 58.103 -0.600 -12.295 -0.151 -0.894 -6.154 H20 NTP 116
1400
- NTP H21 H21 H 0 1 N N N 59.457 -2.437 -10.143 1.296 1.459 -4.859 H21 NTP 117
1401
- NTP H25 H25 H 0 1 N N N 56.923 -4.608 -11.353 -0.496 3.022 -7.586 H25 NTP 118
1402
- NTP H26 H26 H 0 1 N N N 59.708 0.064 -9.735 2.613 -0.710 -4.871 H26 NTP 119
1403
- NTP H281 1H28 H 0 0 N N N 59.064 3.616 -11.179 3.409 -3.871 -5.753 H281 NTP 120
1404
- NTP H282 2H28 H 0 0 N N N 60.528 2.648 -10.649 3.937 -2.180 -5.573 H282 NTP 121
1405
- NTP H283 3H28 H 0 0 N N N 59.949 2.404 -12.233 3.205 -3.035 -4.194 H283 NTP 122
1406
- NTP H29 H29 H 0 1 N N N 60.222 0.471 -12.771 0.071 -2.057 -3.843 H29 NTP 123
1407
- NTP H2B1 1H2B H 0 0 N N N 62.797 2.765 -12.199 1.683 -3.485 -1.243 H2B1 NTP 124
1408
- NTP H2B2 2H2B H 0 0 N N N 62.612 1.187 -13.119 0.372 -2.289 -1.378 H2B2 NTP 125
1409
- NTP H2B3 3H2B H 0 0 N N N 61.337 2.310 -13.216 0.462 -3.644 -2.528 H2B3 NTP 126
1410
- NTP H2C H2C H 0 1 N N N 61.711 -1.250 -10.664 1.483 0.498 -2.948 H2C NTP 127
1411
- NTP H30 H30 H 0 1 N N N 63.095 -2.789 -11.905 0.405 1.700 -1.779 H30 NTP 128
1412
- NTP H31 H31 H 0 1 N N N 64.814 -0.570 -13.229 0.378 0.076 0.805 H31 NTP 129
1413
- NTP H331 1H33 H 0 0 N N N 65.696 -0.286 -10.748 2.208 -0.525 -0.800 H331 NTP 130
1414
- NTP H332 2H33 H 0 0 N N N 64.128 0.268 -10.999 2.713 1.181 -0.818 H332 NTP 131
1415
- NTP HO7 HO7 H 0 1 N N N 64.679 0.382 -7.568 6.113 0.762 0.114 HO7 NTP 132
1416
- NTP H39 H39 H 0 1 N N N 63.585 -1.972 -14.832 -1.916 0.521 -0.183 H39 NTP 133
1417
- NTP HO3D DHO3 H 0 0 N N N 60.134 -3.494 -16.839 -5.025 0.318 -0.827 HO3D NTP 134
1418
- NTP H3F H3F H 0 1 N N N 64.465 -4.392 -13.116 -1.032 3.429 -0.482 H3F NTP 135
1419
- NTP HO3I IHO3 H 0 0 N N N 67.363 -5.276 -16.489 -3.267 5.480 -1.333 HO3I NTP 136
1420
- NTP H3L H3L H 0 1 N N N 66.722 -3.730 -13.714 -0.432 3.244 1.926 H3L NTP 137
1421
- NTP H40 H40 H 0 1 N N N 67.283 -0.812 -13.481 -1.289 2.787 3.382 H40 NTP 138
1422
- NTP H41 H41 H 0 1 N N N 67.554 1.007 -15.040 -0.040 1.738 5.259 H41 NTP 139
1423
- NTP H45 H45 H 0 1 N N N 63.744 0.498 -16.151 2.093 3.913 3.219 H45 NTP 140
1424
- NTP H46 H46 H 0 1 N N N 68.377 -2.565 -15.650 -3.196 1.127 3.361 H46 NTP 141
1425
- NTP H481 1H48 H 0 0 N N N 70.100 -3.841 -12.977 -4.289 1.875 6.467 H481 NTP 142
1426
- NTP H482 2H48 H 0 0 N N N 68.495 -4.006 -13.860 -4.554 1.987 4.711 H482 NTP 143
1427
- NTP H483 3H48 H 0 0 N N N 69.903 -3.915 -14.804 -4.303 0.399 5.473 H483 NTP 144
1428
- NTP H49 H49 H 0 1 N N N 69.614 0.272 -15.256 -2.813 -0.975 4.711 H49 NTP 145
1429
- NTP HO4 HO4 H 0 1 N N N 72.591 1.337 -16.808 -4.632 -2.828 2.980 HO4 NTP 146
1430
- NTP H4F H4F H 0 1 N N N 68.653 -1.068 -17.843 -0.476 -1.687 5.087 H4F NTP 147
1431
- NTP H50 H50 H 0 1 N N N 67.737 0.639 -19.282 0.629 -1.422 6.562 H50 NTP 148
1432
- NTP H51 H51 H 0 1 N N N 70.658 1.310 -19.528 -1.281 -0.607 8.799 H51 NTP 149
1433
- NTP H531 1H53 H 0 0 N N N 71.115 -0.997 -19.985 -2.344 -1.840 6.887 H531 NTP 150
1434
- NTP H532 2H53 H 0 0 N N N 69.950 -1.122 -18.769 -1.167 -3.154 7.125 H532 NTP 151
1435
- NTP H58 H58 H 0 1 N N N 68.557 -4.535 -21.636 -3.433 -5.857 7.533 H58 NTP 152
1436
- NTP H59 H59 H 0 1 N N N 69.165 3.360 -18.874 0.453 1.147 8.204 H59 NTP 153
1437
- NTP HO5D DHO5 H 0 0 N N N 65.770 5.018 -16.323 2.657 3.613 8.358 HO5D NTP 154
1438
- NTP H5F H5F H 0 1 N N N 67.181 2.252 -20.971 2.515 -1.102 8.318 H5F NTP 155
1439
- NTP HO5I IHO5 H 0 0 N N N 64.434 4.441 -21.438 5.537 -0.232 8.139 HO5I NTP 156
1440
- NTP H5L H5L H 0 1 N N N 68.831 2.423 -22.625 1.535 -1.562 10.560 H5L NTP 157
1441
- NTP H5N1 1H5N H 0 0 N N N 71.579 4.419 -22.903 -1.445 -0.134 11.796 H5N1 NTP 158
1442
- NTP H5N2 2H5N H 0 0 N N N 70.928 2.822 -23.530 -1.337 -1.579 10.761 H5N2 NTP 159
1443
- NTP H5N3 3H5N H 0 0 N N N 69.854 4.142 -23.462 -0.145 -1.321 12.057 H5N3 NTP 160
1444
- #
1445
- loop_
1446
- _chem_comp_bond.comp_id
1447
- _chem_comp_bond.atom_id_1
1448
- _chem_comp_bond.atom_id_2
1449
- _chem_comp_bond.value_order
1450
- _chem_comp_bond.pdbx_aromatic_flag
1451
- _chem_comp_bond.pdbx_stereo_config
1452
- _chem_comp_bond.pdbx_ordinal
1453
- NTP O10 C11 SING N N 1
1454
- NTP O10 C12 SING N N 2
1455
- NTP C11 H111 SING N N 3
1456
- NTP C11 H112 SING N N 4
1457
- NTP C11 H113 SING N N 5
1458
- NTP C12 C13 SING N N 6
1459
- NTP C12 C1B SING N N 7
1460
- NTP C12 H12 SING N N 8
1461
- NTP C13 O14 SING N N 9
1462
- NTP C13 C15 SING N N 10
1463
- NTP C13 H13 SING N N 11
1464
- NTP O14 C1K SING N N 12
1465
- NTP C15 O16 SING N N 13
1466
- NTP C15 H151 SING N N 14
1467
- NTP C15 H152 SING N N 15
1468
- NTP O16 S17 SING N N 16
1469
- NTP S17 O18 SING N N 17
1470
- NTP S17 O19 DOUB N N 18
1471
- NTP S17 O1A DOUB N N 19
1472
- NTP O18 HO8 SING N N 20
1473
- NTP C1B O1C SING N N 21
1474
- NTP C1B C1E SING N N 22
1475
- NTP C1B H1B SING N N 23
1476
- NTP O1C C1D SING N N 24
1477
- NTP C1D H1D1 SING N N 25
1478
- NTP C1D H1D2 SING N N 26
1479
- NTP C1D H1D3 SING N N 27
1480
- NTP C1E O1F SING N N 28
1481
- NTP C1E C1K SING N N 29
1482
- NTP C1E H1E SING N N 30
1483
- NTP O1F S1G SING N N 31
1484
- NTP S1G O1H DOUB N N 32
1485
- NTP S1G O1I SING N N 33
1486
- NTP S1G O1J DOUB N N 34
1487
- NTP O1I HO1 SING N N 35
1488
- NTP C1K O1L SING N N 36
1489
- NTP C1K H1K SING N N 37
1490
- NTP O1L C20 SING N N 38
1491
- NTP C20 C21 SING N N 39
1492
- NTP C20 C26 SING N N 40
1493
- NTP C20 H20 SING N N 41
1494
- NTP C21 O22 SING N N 42
1495
- NTP C21 C23 SING N N 43
1496
- NTP C21 H21 SING N N 44
1497
- NTP O22 C2C SING N N 45
1498
- NTP C23 O24 DOUB N N 46
1499
- NTP C23 O25 SING N N 47
1500
- NTP O25 H25 SING N N 48
1501
- NTP C26 O27 SING N N 49
1502
- NTP C26 C29 SING N N 50
1503
- NTP C26 H26 SING N N 51
1504
- NTP O27 C28 SING N N 52
1505
- NTP C28 H281 SING N N 53
1506
- NTP C28 H282 SING N N 54
1507
- NTP C28 H283 SING N N 55
1508
- NTP C29 O2A SING N N 56
1509
- NTP C29 C2C SING N N 57
1510
- NTP C29 H29 SING N N 58
1511
- NTP O2A C2B SING N N 59
1512
- NTP C2B H2B1 SING N N 60
1513
- NTP C2B H2B2 SING N N 61
1514
- NTP C2B H2B3 SING N N 62
1515
- NTP C2C O2D SING N N 63
1516
- NTP C2C H2C SING N N 64
1517
- NTP O2D C30 SING N N 65
1518
- NTP C30 C31 SING N N 66
1519
- NTP C30 C39 SING N N 67
1520
- NTP C30 H30 SING N N 68
1521
- NTP C31 O32 SING N N 69
1522
- NTP C31 C33 SING N N 70
1523
- NTP C31 H31 SING N N 71
1524
- NTP O32 C3L SING N N 72
1525
- NTP C33 O34 SING N N 73
1526
- NTP C33 H331 SING N N 74
1527
- NTP C33 H332 SING N N 75
1528
- NTP O34 S35 SING N N 76
1529
- NTP S35 O36 DOUB N N 77
1530
- NTP S35 O37 SING N N 78
1531
- NTP S35 O38 DOUB N N 79
1532
- NTP O37 HO7 SING N N 80
1533
- NTP C39 O3A SING N N 81
1534
- NTP C39 C3F SING N N 82
1535
- NTP C39 H39 SING N N 83
1536
- NTP O3A S3B SING N N 84
1537
- NTP S3B O3C DOUB N N 85
1538
- NTP S3B O3D SING N N 86
1539
- NTP S3B O3E DOUB N N 87
1540
- NTP O3D HO3D SING N N 88
1541
- NTP C3F O3G SING N N 89
1542
- NTP C3F C3L SING N N 90
1543
- NTP C3F H3F SING N N 91
1544
- NTP O3G S3H SING N N 92
1545
- NTP S3H O3I SING N N 93
1546
- NTP S3H O3J DOUB N N 94
1547
- NTP S3H O3K DOUB N N 95
1548
- NTP O3I HO3I SING N N 96
1549
- NTP C3L O3M SING N N 97
1550
- NTP C3L H3L SING N N 98
1551
- NTP O3M C40 SING N N 99
1552
- NTP C40 C41 SING N N 100
1553
- NTP C40 C46 SING N N 101
1554
- NTP C40 H40 SING N N 102
1555
- NTP C41 O42 SING N N 103
1556
- NTP C41 C43 SING N N 104
1557
- NTP C41 H41 SING N N 105
1558
- NTP O42 C4F SING N N 106
1559
- NTP C43 O44 DOUB N N 107
1560
- NTP C43 O45 SING N N 108
1561
- NTP O45 H45 SING N N 109
1562
- NTP C46 O47 SING N N 110
1563
- NTP C46 C49 SING N N 111
1564
- NTP C46 H46 SING N N 112
1565
- NTP O47 C48 SING N N 113
1566
- NTP C48 H481 SING N N 114
1567
- NTP C48 H482 SING N N 115
1568
- NTP C48 H483 SING N N 116
1569
- NTP C49 O4A SING N N 117
1570
- NTP C49 C4F SING N N 118
1571
- NTP C49 H49 SING N N 119
1572
- NTP O4A S4B SING N N 120
1573
- NTP S4B O4C SING N N 121
1574
- NTP S4B O4D DOUB N N 122
1575
- NTP S4B O4E DOUB N N 123
1576
- NTP O4C HO4 SING N N 124
1577
- NTP C4F O4G SING N N 125
1578
- NTP C4F H4F SING N N 126
1579
- NTP O4G C50 SING N N 127
1580
- NTP C50 C51 SING N N 128
1581
- NTP C50 C59 SING N N 129
1582
- NTP C50 H50 SING N N 130
1583
- NTP C51 O52 SING N N 131
1584
- NTP C51 C53 SING N N 132
1585
- NTP C51 H51 SING N N 133
1586
- NTP O52 C5L SING N N 134
1587
- NTP C53 O54 SING N N 135
1588
- NTP C53 H531 SING N N 136
1589
- NTP C53 H532 SING N N 137
1590
- NTP O54 S55 SING N N 138
1591
- NTP S55 O56 DOUB N N 139
1592
- NTP S55 O57 DOUB N N 140
1593
- NTP S55 O58 SING N N 141
1594
- NTP O58 H58 SING N N 142
1595
- NTP C59 O5A SING N N 143
1596
- NTP C59 C5F SING N N 144
1597
- NTP C59 H59 SING N N 145
1598
- NTP O5A S5B SING N N 146
1599
- NTP S5B O5C DOUB N N 147
1600
- NTP S5B O5D SING N N 148
1601
- NTP S5B O5E DOUB N N 149
1602
- NTP O5D HO5D SING N N 150
1603
- NTP C5F O5G SING N N 151
1604
- NTP C5F C5L SING N N 152
1605
- NTP C5F H5F SING N N 153
1606
- NTP O5G S5H SING N N 154
1607
- NTP S5H O5I SING N N 155
1608
- NTP S5H O5J DOUB N N 156
1609
- NTP S5H O5K DOUB N N 157
1610
- NTP O5I HO5I SING N N 158
1611
- NTP C5L O5M SING N N 159
1612
- NTP C5L H5L SING N N 160
1613
- NTP O5M C5N SING N N 161
1614
- NTP C5N H5N1 SING N N 162
1615
- NTP C5N H5N2 SING N N 163
1616
- NTP C5N H5N3 SING N N 164
1617
- #
1618
- loop_
1619
- _pdbx_chem_comp_descriptor.comp_id
1620
- _pdbx_chem_comp_descriptor.type
1621
- _pdbx_chem_comp_descriptor.program
1622
- _pdbx_chem_comp_descriptor.program_version
1623
- _pdbx_chem_comp_descriptor.descriptor
1624
- NTP SMILES ACDLabs 10.04 "O=S(=O)(OC5C(OC)C(OC)C(OC5OC1C(OC)C(OC)C(OC1C(=O)O)OC4C(OC(OC3C(OC)C(OS(=O)(=O)O)C(OC2C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OC)OC2COS(=O)(=O)O)OC3C(=O)O)C(OS(=O)(=O)O)C4OS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)O"
1625
- NTP SMILES_CANONICAL CACTVS 3.341
1626
- ;CO[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](CO[S](O)(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](CO[S](O)(=O)=O)[C@@H](OC)[C@H](OC)[C@H]5O[S](O)(=O)=O)[C@H](OC)[C@H]4OC)C(O)=O)[C@H](O[S](O)(=O)=O)[C@H]3O[S](O)(=O)=O)[C@H](OC)[C@H]2O[S](O)(=O)=O)C(O)=O)[C@H](O[S](O)(=O)=O)[C@H]1O[S](O)(=O)=O
1627
- ;
1628
- NTP SMILES CACTVS 3.341
1629
- ;CO[CH]1O[CH](CO[S](O)(=O)=O)[CH](O[CH]2O[CH]([CH](O[CH]3O[CH](CO[S](O)(=O)=O)[CH](O[CH]4O[CH]([CH](O[CH]5O[CH](CO[S](O)(=O)=O)[CH](OC)[CH](OC)[CH]5O[S](O)(=O)=O)[CH](OC)[CH]4OC)C(O)=O)[CH](O[S](O)(=O)=O)[CH]3O[S](O)(=O)=O)[CH](OC)[CH]2O[S](O)(=O)=O)C(O)=O)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O
1630
- ;
1631
- NTP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0
1632
- ;CO[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3OS(=O)(=O)O)OS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@H]4C(=O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5OS(=O)(=O)O)OS(=O)(=O)O)OC)COS(=O)(=O)O)OS(=O)(=O)O)OC)COS(=O)(=O)O)OC)OC)COS(=O)(=O)O
1633
- ;
1634
- NTP SMILES "OpenEye OEToolkits" 1.5.0 "COC1C(OC(C(C1OC)OS(=O)(=O)O)OC2C(C(C(OC2C(=O)O)OC3C(OC(C(C3OS(=O)(=O)O)OS(=O)(=O)O)OC4C(C(C(OC4C(=O)O)OC5C(OC(C(C5OS(=O)(=O)O)OS(=O)(=O)O)OC)COS(=O)(=O)O)OS(=O)(=O)O)OC)COS(=O)(=O)O)OC)OC)COS(=O)(=O)O"
1635
- NTP InChI InChI 1.03
1636
- ;InChI=1S/C36H60O55S9/c1-68-13-10(7-74-92(41,42)43)78-34(26(16(13)69-2)88-97(56,57)58)82-19-17(70-3)25(72-5)33(84-23(19)30(37)38)80-15-12(9-76-94(47,48)49)79-35(29(91-100(65,66)67)22(15)87-96(53,54)55)83-20-18(71-4)27(89-98(59,60)61)36(85-24(20)31(39)40)81-14-11(8-75-93(44,45)46)77-32(73-6)28(90-99(62,63)64)21(14)86-95(50,51)52/h10-29,32-36H,7-9H2,1-6H3,(H,37,38)(H,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)/t10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26-,27-,28-,29-,32+,33-,34-,35-,36-/m1/s1
1637
- ;
1638
- NTP InChIKey InChI 1.03 MQLWHPBUPXUQHM-XAYBSJBFSA-N
1639
- #
1640
- loop_
1641
- _pdbx_chem_comp_identifier.comp_id
1642
- _pdbx_chem_comp_identifier.type
1643
- _pdbx_chem_comp_identifier.program
1644
- _pdbx_chem_comp_identifier.program_version
1645
- _pdbx_chem_comp_identifier.identifier
1646
- NTP "SYSTEMATIC NAME" ACDLabs 10.04
1647
- ;methyl 3,4-di-O-methyl-2,6-di-O-sulfo-alpha-D-glucopyranosyl-(1->4)-2,3-di-O-methyl-beta-D-glucopyranuronosyl-(1->4)-2,3,6-tri-O-sulfo-alpha-D-glucopyranosyl-(1->4)-3-O-methyl-2-O-sulfo-alpha-L-idopyranuronosyl-(1->4)-2,3,6-tri-O-sulfo-alpha-D-glucopyranoside
1648
- ;
1649
- NTP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0
1650
- ;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-methoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxy-oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-3-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxy-oxane-2-carboxylic acid
1651
- ;
1652
- #
1653
- loop_
1654
- _pdbx_chem_comp_audit.comp_id
1655
- _pdbx_chem_comp_audit.action_type
1656
- _pdbx_chem_comp_audit.date
1657
- _pdbx_chem_comp_audit.processing_site
1658
- _pdbx_chem_comp_audit.annotator
1659
- _pdbx_chem_comp_audit.details
1660
- NTP "Create component" 1999-07-08 RCSB ? ?
1661
- NTP "Modify descriptor" 2011-06-04 RCSB ? ?
1662
- #
1663
- data_X12
1664
- #
1665
- _chem_comp.id X12
1666
- _chem_comp.name
1667
- "2-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-amino-5-carbamimidamido-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]ethanoic acid"
1668
- _chem_comp.type NON-POLYMER
1669
- _chem_comp.pdbx_type HETAIN
1670
- _chem_comp.formula "C96 H153 N31 O25"
1671
- _chem_comp.mon_nstd_parent_comp_id ?
1672
- _chem_comp.pdbx_synonyms ?
1673
- _chem_comp.pdbx_formal_charge 0
1674
- _chem_comp.pdbx_initial_date 2008-06-11
1675
- _chem_comp.pdbx_modified_date 2011-06-04
1676
- _chem_comp.pdbx_ambiguous_flag N
1677
- _chem_comp.pdbx_release_status REL
1678
- _chem_comp.pdbx_replaced_by ?
1679
- _chem_comp.pdbx_replaces ?
1680
- _chem_comp.formula_weight 2141.435
1681
- _chem_comp.one_letter_code ?
1682
- _chem_comp.three_letter_code X12
1683
- _chem_comp.pdbx_model_coordinates_details ?
1684
- _chem_comp.pdbx_model_coordinates_missing_flag N
1685
- _chem_comp.pdbx_ideal_coordinates_details Corina
1686
- _chem_comp.pdbx_ideal_coordinates_missing_flag N
1687
- _chem_comp.pdbx_model_coordinates_db_code 3D6G
1688
- _chem_comp.pdbx_subcomponent_list ?
1689
- _chem_comp.pdbx_processing_site PDBJ
1690
- #
1691
- loop_
1692
- _chem_comp_atom.comp_id
1693
- _chem_comp_atom.atom_id
1694
- _chem_comp_atom.alt_atom_id
1695
- _chem_comp_atom.type_symbol
1696
- _chem_comp_atom.charge
1697
- _chem_comp_atom.pdbx_align
1698
- _chem_comp_atom.pdbx_aromatic_flag
1699
- _chem_comp_atom.pdbx_leaving_atom_flag
1700
- _chem_comp_atom.pdbx_stereo_config
1701
- _chem_comp_atom.model_Cartn_x
1702
- _chem_comp_atom.model_Cartn_y
1703
- _chem_comp_atom.model_Cartn_z
1704
- _chem_comp_atom.pdbx_model_Cartn_x_ideal
1705
- _chem_comp_atom.pdbx_model_Cartn_y_ideal
1706
- _chem_comp_atom.pdbx_model_Cartn_z_ideal
1707
- _chem_comp_atom.pdbx_component_atom_id
1708
- _chem_comp_atom.pdbx_component_comp_id
1709
- _chem_comp_atom.pdbx_ordinal
1710
- X12 NCG NCG N 0 1 N N N -10.368 55.629 101.189 17.790 -2.521 5.348 NCG X12 1
1711
- X12 CCF CCF C 0 1 N N N -10.380 56.721 100.431 16.762 -3.288 4.854 CCF X12 2
1712
- X12 NCH NCH N 0 1 N N N -9.854 57.850 100.905 15.995 -3.955 5.670 NCH X12 3
1713
- X12 NCE NCE N 0 1 N N N -10.918 56.662 99.210 16.543 -3.352 3.498 NCE X12 4
1714
- X12 CCD CCD C 0 1 N N N -10.964 57.828 98.312 15.447 -4.169 2.970 CCD X12 5
1715
- X12 CCC CCC C 0 1 N N N -9.824 57.719 97.293 15.423 -4.066 1.444 CCC X12 6
1716
- X12 CCB CCB C 0 1 N N N -8.523 58.329 97.847 14.279 -4.920 0.893 CCB X12 7
1717
- X12 CCA CCA C 0 1 N N R -7.610 58.918 96.754 14.255 -4.817 -0.633 CCA X12 8
1718
- X12 NBZ NBZ N 0 1 N N N -7.103 57.839 95.889 15.481 -5.409 -1.183 NBZ X12 9
1719
- X12 CCI CCI C 0 1 N N N -8.346 59.993 95.919 13.056 -5.557 -1.168 CCI X12 10
1720
- X12 OCJ OCJ O 0 1 N N N -9.084 60.824 96.459 13.185 -6.674 -1.620 OCJ X12 11
1721
- X12 NBS NBS N 0 1 N N N -8.110 59.939 94.604 11.840 -4.976 -1.143 NBS X12 12
1722
- X12 CBT CBT C 0 1 N N R -8.711 60.883 93.636 10.674 -5.696 -1.662 CBT X12 13
1723
- X12 CBU CBU C 0 1 N N R -9.097 60.231 92.284 10.580 -5.489 -3.175 CBU X12 14
1724
- X12 CBW CBW C 0 1 N N N -9.111 58.698 92.338 10.523 -3.991 -3.483 CBW X12 15
1725
- X12 OBV OBV O 0 1 N N N -10.383 60.728 91.884 11.727 -6.062 -3.807 OBV X12 16
1726
- X12 CBX CBX C 0 1 N N N -7.823 62.155 93.477 9.425 -5.169 -1.005 CBX X12 17
1727
- X12 OBY OBY O 0 1 N N N -8.322 63.233 93.794 9.440 -4.091 -0.450 OBY X12 18
1728
- X12 NBG NBG N 0 1 N N N -6.545 62.117 93.039 8.290 -5.897 -1.033 NBG X12 19
1729
- X12 CBH CBH C 0 1 N N R -5.624 61.043 92.564 7.107 -5.437 -0.303 CBH X12 20
1730
- X12 CBI CBI C 0 1 N N N -5.590 59.772 93.445 6.219 -6.636 0.036 CBI X12 21
1731
- X12 CBJ CBJ C 0 1 Y N N -4.818 58.561 92.863 6.948 -7.546 0.991 CBJ X12 22
1732
- X12 CBK CBK C 0 1 Y N N -4.345 58.526 91.544 6.821 -7.360 2.355 CBK X12 23
1733
- X12 CBL CBL C 0 1 Y N N -3.652 57.407 91.077 7.488 -8.193 3.232 CBL X12 24
1734
- X12 CBM CBM C 0 1 Y N N -3.428 56.316 91.919 8.286 -9.217 2.743 CBM X12 25
1735
- X12 OBN OBN O 0 1 N N N -2.750 55.221 91.462 8.943 -10.039 3.604 OBN X12 26
1736
- X12 CBO CBO C 0 1 Y N N -3.898 56.345 93.232 8.411 -9.403 1.374 CBO X12 27
1737
- X12 CBP CBP C 0 1 Y N N -4.589 57.463 93.699 7.737 -8.570 0.501 CBP X12 28
1738
- X12 CBQ CBQ C 0 1 N N N -4.218 61.693 92.505 6.334 -4.466 -1.158 CBQ X12 29
1739
- X12 OBR OBR O 0 1 N N N -3.230 61.136 92.995 6.733 -4.186 -2.269 OBR X12 30
1740
- X12 NAX NAX N 0 1 N N N -4.194 62.888 91.895 5.200 -3.909 -0.689 NAX X12 31
1741
- X12 CAY CAY C 0 1 N N S -2.995 63.739 91.691 4.449 -2.965 -1.521 CAY X12 32
1742
- X12 CBE CBE C 0 1 N N N -2.037 63.121 90.654 4.020 -3.648 -2.793 CBE X12 33
1743
- X12 OBF OBF O 0 1 N N N -1.958 61.898 90.502 4.590 -4.652 -3.164 OBF X12 34
1744
- X12 NAO NAO N 0 1 N N N -1.327 64.040 89.987 3.003 -3.143 -3.519 NAO X12 35
1745
- X12 CAP CAP C 0 1 N N S -0.307 63.837 88.921 2.586 -3.807 -4.757 CAP X12 36
1746
- X12 CAV CAV C 0 1 N N N 0.180 62.365 88.751 3.446 -3.330 -5.898 CAV X12 37
1747
- X12 OAW OAW O 0 1 N N N 0.219 61.839 87.641 4.322 -2.515 -5.697 OAW X12 38
1748
- X12 NX1 NX1 N 0 1 N N N 0.543 61.722 89.856 3.243 -3.808 -7.141 NX1 X12 39
1749
- X12 CXA CXA C 0 1 N N N 1.013 60.321 89.832 4.080 -3.344 -8.251 CXA X12 40
1750
- X12 CX CX C 0 1 N N N 2.547 60.266 89.842 3.650 -4.028 -9.524 CX X12 41
1751
- X12 OXT OXT O 0 1 N N N 3.083 59.566 90.734 2.739 -4.821 -9.506 OXT X12 42
1752
- X12 OX OX O 0 1 N N N 3.154 60.921 88.962 4.280 -3.755 -10.677 OX X12 43
1753
- X12 CAQ CAQ C 0 1 N N N 0.866 64.806 89.192 1.122 -3.471 -5.047 CAQ X12 44
1754
- X12 CAR CAR C 0 1 N N N 0.832 66.014 88.228 0.235 -4.065 -3.950 CAR X12 45
1755
- X12 CAS CAS C 0 1 N N N 0.716 67.394 88.943 -1.229 -3.729 -4.240 CAS X12 46
1756
- X12 CAT CAT C 0 1 N N N 0.305 67.202 90.428 -2.116 -4.322 -3.144 CAT X12 47
1757
- X12 NAU NAU N 0 1 N N N 0.620 68.411 91.248 -3.518 -4.000 -3.422 NAU X12 48
1758
- X12 CAZ CAZ C 0 1 N N N -2.218 63.997 92.994 5.337 -1.766 -1.860 CAZ X12 49
1759
- X12 CBA CBA C 0 1 N N N -2.974 64.873 94.001 5.671 -0.999 -0.578 CBA X12 50
1760
- X12 CBB CBB C 0 1 N N N -2.041 65.432 95.095 6.559 0.199 -0.917 CBB X12 51
1761
- X12 CBC CBC C 0 1 N N N -1.047 64.393 95.649 6.892 0.966 0.364 CBC X12 52
1762
- X12 NBD NBD N 0 1 N N N -1.514 63.868 96.948 7.742 2.114 0.039 NBD X12 53
1763
- X12 CDD CDD C 0 1 N N N -0.902 62.875 97.611 8.164 2.939 1.018 CDD X12 54
1764
- X12 ODE ODE O 0 1 N N N 0.115 62.294 97.217 7.840 2.730 2.168 ODE X12 55
1765
- X12 CCU CCU C 0 1 N N R -1.546 62.471 98.955 9.038 4.120 0.684 CCU X12 56
1766
- X12 CCV CCV C 0 1 N N N -2.317 63.661 99.555 8.299 5.044 -0.285 CCV X12 57
1767
- X12 CCW CCW C 0 1 Y N N -1.724 64.074 100.904 9.217 6.159 -0.715 CCW X12 58
1768
- X12 CCX CCX C 0 1 Y N N -2.361 63.691 102.085 10.014 6.005 -1.834 CCX X12 59
1769
- X12 CCY CCY C 0 1 Y N N -1.820 64.061 103.318 10.856 7.025 -2.230 CCY X12 60
1770
- X12 CCZ CCZ C 0 1 Y N N -0.645 64.814 103.372 10.902 8.207 -1.503 CCZ X12 61
1771
- X12 ODA ODA O 0 1 N N N -0.122 65.170 104.576 11.729 9.212 -1.891 ODA X12 62
1772
- X12 CDB CDB C 0 1 Y N N -0.007 65.199 102.191 10.101 8.359 -0.381 CDB X12 63
1773
- X12 CDC CDC C 0 1 Y N N -0.548 64.827 100.957 9.256 7.338 0.008 CDC X12 64
1774
- X12 NCT NCT N 0 1 N N N -2.445 61.301 98.792 9.358 4.853 1.911 NCT X12 65
1775
- X12 CDK CDK C 0 1 N N N -2.243 60.033 99.211 10.476 5.603 1.977 CDK X12 66
1776
- X12 ODL ODL O 0 1 N N N -3.077 59.147 99.015 11.218 5.670 1.019 ODL X12 67
1777
- X12 CDG CDG C 0 1 N N R -0.929 59.667 99.957 10.805 6.358 3.239 CDG X12 68
1778
- X12 CDH CDH C 0 1 N N R -0.913 60.258 101.399 10.953 5.371 4.399 CDH X12 69
1779
- X12 CDJ CDJ C 0 1 N N N -2.068 59.756 102.286 11.287 6.138 5.680 CDJ X12 70
1780
- X12 ODI ODI O 0 1 N N N 0.342 59.998 102.036 9.729 4.657 4.576 ODI X12 71
1781
- X12 NDF NDF N 0 1 N N N -0.802 58.187 100.090 12.060 7.090 3.057 NDF X12 72
1782
- X12 CDV CDV C 0 1 N N N -0.411 57.253 99.205 12.310 8.192 3.792 CDV X12 73
1783
- X12 ODW ODW O 0 1 N N N -0.382 56.063 99.525 11.496 8.577 4.604 ODW X12 74
1784
- X12 CDN CDN C 0 1 N N R -0.011 57.684 97.770 13.602 8.946 3.605 CDN X12 75
1785
- X12 NDM NDM N 0 1 N N N -1.027 57.236 96.810 13.861 9.775 4.789 NDM X12 76
1786
- X12 CDO CDO C 0 1 N N N 1.360 57.108 97.352 13.495 9.841 2.369 CDO X12 77
1787
- X12 CDP CDP C 0 1 N N N 1.358 55.618 96.930 14.846 10.511 2.106 CDP X12 78
1788
- X12 CDQ CDQ C 0 1 N N N 2.387 54.812 97.748 14.739 11.406 0.871 CDQ X12 79
1789
- X12 NDR NDR N 0 1 N N N 3.670 54.677 97.019 16.032 12.048 0.619 NDR X12 80
1790
- X12 CDS CDS C 0 1 N N N 3.884 53.699 96.122 16.180 12.903 -0.447 CDS X12 81
1791
- X12 NDT NDT N 0 1 N N N 2.964 52.777 95.822 17.393 13.505 -0.682 NDT X12 82
1792
- X12 NDU NDU N 0 1 N N N 5.031 53.632 95.491 15.169 13.144 -1.234 NDU X12 83
1793
- X12 NBJ NBJ N 0 1 N N N -3.294 74.063 80.415 -16.481 -5.536 6.232 NBJ X12 84
1794
- X12 CB2 CB2 C 0 1 N N N -3.005 73.619 81.709 -16.296 -4.328 6.862 CB2 X12 85
1795
- X12 NBK NBK N 0 1 N N N -2.744 72.157 82.062 -17.316 -3.696 7.371 NBK X12 86
1796
- X12 NBH NBH N 0 1 N N N -3.075 74.637 82.634 -15.035 -3.787 6.955 NBH X12 87
1797
- X12 CBG CBG C 0 1 N N N -2.759 74.206 84.112 -13.889 -4.498 6.383 CBG X12 88
1798
- X12 CBF CBF C 0 1 N N N -2.545 75.477 84.945 -12.615 -3.686 6.622 CBF X12 89
1799
- X12 CB3 CB3 C 0 1 N N N -2.600 75.183 86.450 -11.417 -4.428 6.025 CB3 X12 90
1800
- X12 CBD CBD C 0 1 N N R -3.564 76.146 87.162 -10.143 -3.616 6.264 CBD X12 91
1801
- X12 NBC NBC N 0 1 N N N -4.339 75.416 88.181 -9.873 -3.542 7.706 NBC X12 92
1802
- X12 CB1 CB1 C 0 1 N N N -2.785 77.377 87.715 -8.984 -4.285 5.570 CB1 X12 93
1803
- X12 OBM OBM O 0 1 N N N -2.563 78.311 86.944 -8.214 -4.975 6.204 OBM X12 94
1804
- X12 NAV NAV N 0 1 N N N -2.353 77.420 88.994 -8.803 -4.116 4.245 NAV X12 95
1805
- X12 CAW CAW C 0 1 N N R -2.501 76.433 90.096 -7.676 -4.766 3.571 CAW X12 96
1806
- X12 CAX CAX C 0 1 N N R -2.070 77.082 91.432 -6.429 -3.891 3.705 CAX X12 97
1807
- X12 CA5 CA5 C 0 1 N N N -0.700 77.775 91.363 -6.064 -3.744 5.183 CA5 X12 98
1808
- X12 OAY OAY O 0 1 N N N -3.072 78.006 91.867 -5.342 -4.501 3.005 OAY X12 99
1809
- X12 CB4 CB4 C 0 1 N N N -1.710 75.130 89.834 -8.005 -4.953 2.112 CB4 X12 100
1810
- X12 OBB OBB O 0 1 N N N -0.664 75.141 89.184 -8.836 -4.248 1.582 OBB X12 101
1811
- X12 NAJ NAJ N 0 1 N N N -2.268 74.033 90.362 -7.374 -5.906 1.397 NAJ X12 102
1812
- X12 CAK CAK C 0 1 N N R -1.734 72.654 90.250 -7.628 -6.031 -0.041 CAK X12 103
1813
- X12 CAL CAL C 0 1 N N N -2.724 71.693 90.932 -7.335 -7.464 -0.487 CAL X12 104
1814
- X12 CAM CAM C 0 1 Y N N -3.728 71.075 89.949 -8.310 -8.405 0.173 CAM X12 105
1815
- X12 CAN CAN C 0 1 Y N N -3.904 69.687 89.908 -9.510 -8.703 -0.447 CAN X12 106
1816
- X12 CAO CAO C 0 1 Y N N -4.821 69.121 89.017 -10.405 -9.564 0.157 CAO X12 107
1817
- X12 CA1 CA1 C 0 1 Y N N -5.562 69.950 88.170 -10.099 -10.132 1.385 CA1 X12 108
1818
- X12 OAQ OAQ O 0 1 N N N -6.464 69.427 87.294 -10.978 -10.980 1.981 OAQ X12 109
1819
- X12 CA2 CA2 C 0 1 Y N N -5.382 71.329 88.219 -8.895 -9.832 2.004 CA2 X12 110
1820
- X12 CA3 CA3 C 0 1 Y N N -4.471 71.894 89.102 -8.000 -8.974 1.395 CA3 X12 111
1821
- X12 CA4 CA4 C 0 1 N N N -0.342 72.487 90.892 -6.735 -5.078 -0.793 CA4 X12 112
1822
- X12 OAU OAU O 0 1 N N N 0.263 73.457 91.352 -5.963 -4.365 -0.188 OAU X12 113
1823
- X12 N N N 0 1 N N N 0.115 71.225 90.891 -6.795 -5.018 -2.138 N X12 114
1824
- X12 CA CA C 0 1 N N S 1.412 70.774 91.442 -5.927 -4.092 -2.870 CA X12 115
1825
- X12 C C C 0 1 N N N 1.627 69.277 91.105 -4.485 -4.423 -2.584 C X12 116
1826
- X12 O O O 0 1 N N N 2.716 68.881 90.680 -4.195 -5.070 -1.600 O X12 117
1827
- X12 CB CB C 0 1 N N N 1.424 70.975 92.965 -6.220 -2.658 -2.423 CB X12 118
1828
- X12 CAD CAD C 0 1 N N N 2.397 72.084 93.403 -7.647 -2.280 -2.826 CAD X12 119
1829
- X12 CAE CAE C 0 1 N N N 1.729 73.103 94.348 -7.939 -0.846 -2.379 CAE X12 120
1830
- X12 CAF CAF C 0 1 N N N 1.739 72.656 95.822 -9.366 -0.468 -2.781 CAF X12 121
1831
- X12 NAG NAG N 0 1 N N N 0.348 72.624 96.315 -9.646 0.905 -2.353 NAG X12 122
1832
- X12 CCG CCG C 0 1 N N N -0.203 71.639 97.035 -10.850 1.456 -2.603 CCG X12 123
1833
- X12 OCH OCH O 0 1 N N N 0.388 70.621 97.400 -11.702 0.816 -3.182 OCH X12 124
1834
- X12 CB5 CB5 C 0 1 N N R -1.684 71.872 97.399 -11.138 2.869 -2.163 CB5 X12 125
1835
- X12 CBY CBY C 0 1 N N N -2.453 72.333 96.139 -10.149 3.824 -2.833 CBY X12 126
1836
- X12 CBZ CBZ C 0 1 Y N N -2.443 73.869 96.007 -10.357 5.218 -2.300 CBZ X12 127
1837
- X12 CC6 CC6 C 0 1 Y N N -3.128 74.679 96.922 -9.656 5.643 -1.186 CC6 X12 128
1838
- X12 CC2 CC2 C 0 1 Y N N -3.106 76.068 96.786 -9.846 6.920 -0.696 CC2 X12 129
1839
- X12 CC3 CC3 C 0 1 Y N N -2.399 76.648 95.734 -10.739 7.777 -1.322 CC3 X12 130
1840
- X12 OCD OCD O 0 1 N N N -2.370 77.998 95.588 -10.927 9.034 -0.841 OCD X12 131
1841
- X12 CCE CCE C 0 1 Y N N -1.714 75.847 94.823 -11.440 7.349 -2.439 CCE X12 132
1842
- X12 CC1 CC1 C 0 1 Y N N -1.736 74.460 94.958 -11.244 6.072 -2.929 CC1 X12 133
1843
- X12 NBW NBW N 0 1 N N N -2.274 70.642 98.002 -12.505 3.231 -2.548 NBW X12 134
1844
- X12 CCN CCN C 0 1 N N N -3.443 70.527 98.671 -13.166 4.188 -1.867 CCN X12 135
1845
- X12 OCO OCO O 0 1 N N N -3.833 69.455 99.136 -12.630 4.749 -0.935 OCO X12 136
1846
- X12 CCJ CCJ C 0 1 N N R -4.330 71.790 98.823 -14.571 4.561 -2.264 CCJ X12 137
1847
- X12 CCK CCK C 0 1 N N R -5.646 71.589 98.046 -15.476 3.333 -2.148 CCK X12 138
1848
- X12 CCM CCM C 0 1 N N N -6.288 72.929 97.680 -16.903 3.711 -2.551 CCM X12 139
1849
- X12 OCL OCL O 0 1 N N N -5.430 70.790 96.876 -14.994 2.303 -3.014 OCL X12 140
1850
- X12 NCI NCI N 0 1 N N N -4.674 72.067 100.240 -15.065 5.616 -1.376 NCI X12 141
1851
- X12 CC5 CC5 C 0 1 N N N -3.958 72.789 101.114 -16.035 6.452 -1.798 CC5 X12 142
1852
- X12 OCZ OCZ O 0 1 N N N -4.328 72.973 102.275 -16.498 6.330 -2.912 OCZ X12 143
1853
- X12 CCQ CCQ C 0 1 N N R -2.620 73.375 100.620 -16.543 7.538 -0.885 CCQ X12 144
1854
- X12 NCP NCP N 0 1 N N N -1.519 72.650 101.270 -17.864 7.985 -1.344 NCP X12 145
1855
- X12 CCR CCR C 0 1 N N N -2.524 74.877 100.939 -15.569 8.719 -0.905 CCR X12 146
1856
- X12 CCS CCS C 0 1 N N N -1.483 75.573 100.050 -16.018 9.768 0.114 CCS X12 147
1857
- X12 CCT CCT C 0 1 N N N -0.566 76.497 100.857 -15.045 10.948 0.093 CCT X12 148
1858
- X12 NCU NCU N 0 1 N N N 0.506 75.720 101.509 -15.475 11.953 1.069 NCU X12 149
1859
- X12 CC4 CC4 C 0 1 N N N 0.537 75.566 102.837 -14.750 13.110 1.230 CC4 X12 150
1860
- X12 NCX NCX N 0 1 N N N -0.404 76.107 103.609 -15.154 14.052 2.145 NCX X12 151
1861
- X12 NCW NCW N 0 1 N N N 1.516 74.858 103.399 -13.680 13.313 0.514 NCW X12 152
1862
- X12 HNCG HNCG H 0 0 N N N -9.936 55.819 102.071 17.945 -2.477 6.305 HNCG X12 153
1863
- X12 HNCA HNCA H 0 0 N N N -10.739 54.741 100.916 18.364 -2.029 4.741 HNCA X12 154
1864
- X12 HNCH HNCH H 0 0 N N N -9.933 58.584 100.230 15.270 -4.496 5.321 HNCH X12 155
1865
- X12 HNCE HNCE H 0 0 N N N -11.303 55.795 98.894 17.114 -2.856 2.891 HNCE X12 156
1866
- X12 HCD HCD H 0 1 N N N -11.929 57.851 97.785 15.597 -5.209 3.262 HCD X12 157
1867
- X12 HCDA HCDA H 0 0 N N N -10.851 58.752 98.898 14.500 -3.811 3.374 HCDA X12 158
1868
- X12 HCC HCC H 0 1 N N N -9.651 56.657 97.064 15.274 -3.027 1.152 HCC X12 159
1869
- X12 HCCA HCCA H 0 0 N N N -10.111 58.272 96.387 16.370 -4.424 1.041 HCCA X12 160
1870
- X12 HCB HCB H 0 1 N N N -8.792 59.138 98.542 14.428 -5.959 1.185 HCB X12 161
1871
- X12 HCBA HCBA H 0 0 N N N -7.965 57.518 98.338 13.332 -4.561 1.297 HCBA X12 162
1872
- X12 HCA HCA H 0 1 N N N -6.759 59.412 97.245 14.195 -3.768 -0.925 HCA X12 163
1873
- X12 HNBZ HNBZ H 0 0 N N N -6.988 58.184 94.957 15.560 -6.382 -0.926 HNBZ X12 164
1874
- X12 HNBA HNBA H 0 0 N N N -6.222 57.519 96.237 15.520 -5.296 -2.185 HNBA X12 165
1875
- X12 HNBS HNBS H 0 0 N N N -7.499 59.227 94.258 11.736 -4.082 -0.781 HNBS X12 166
1876
- X12 HBT HBT H 0 1 N N N -9.674 61.205 94.060 10.778 -6.759 -1.447 HBT X12 167
1877
- X12 HBU HBU H 0 1 N N N -8.328 60.504 91.546 9.679 -5.972 -3.553 HBU X12 168
1878
- X12 HBW HBW H 0 1 N N N -9.114 58.295 91.315 11.425 -3.508 -3.106 HBW X12 169
1879
- X12 HBWA HBWA H 0 0 N N N -8.216 58.342 92.869 10.456 -3.844 -4.561 HBWA X12 170
1880
- X12 HBWB HBWB H 0 0 N N N -10.013 58.358 92.869 9.648 -3.555 -3.002 HBWB X12 171
1881
- X12 HOBV HOBV H 0 0 N N N -10.933 60.838 92.651 11.778 -7.024 -3.731 HOBV X12 172
1882
- X12 HNBG HNBG H 0 0 N N N -6.116 63.020 93.031 8.258 -6.725 -1.537 HNBG X12 173
1883
- X12 HBH HBH H 0 1 N N N -5.982 60.679 91.590 7.417 -4.943 0.618 HBH X12 174
1884
- X12 HBI HBI H 0 1 N N N -5.105 60.044 94.394 5.297 -6.285 0.501 HBI X12 175
1885
- X12 HBIA HBIA H 0 0 N N N -6.636 59.444 93.539 5.981 -7.181 -0.877 HBIA X12 176
1886
- X12 HBK HBK H 0 1 N N N -4.517 59.366 90.887 6.200 -6.562 2.735 HBK X12 177
1887
- X12 HBL HBL H 0 1 N N N -3.288 57.385 90.060 7.389 -8.047 4.298 HBL X12 178
1888
- X12 HOBN HOBN H 0 0 N N N -2.593 55.312 90.530 8.438 -10.822 3.863 HOBN X12 179
1889
- X12 HBO HBO H 0 1 N N N -3.727 55.503 93.886 9.031 -10.199 0.991 HBO X12 180
1890
- X12 HBP HBP H 0 1 N N N -4.951 57.481 94.716 7.831 -8.716 -0.565 HBP X12 181
1891
- X12 HNAX HNAX H 0 0 N N N -5.064 63.237 91.546 4.881 -4.133 0.199 HNAX X12 182
1892
- X12 HAY HAY H 0 1 N N N -3.376 64.702 91.319 3.569 -2.623 -0.977 HAY X12 183
1893
- X12 HNAO HNAO H 0 0 N N N -1.506 64.991 90.239 2.547 -2.340 -3.222 HNAO X12 184
1894
- X12 HAP HAP H 0 1 N N N -0.784 64.060 87.955 2.696 -4.886 -4.645 HAP X12 185
1895
- X12 HNX1 HNX1 H 0 0 N N N 0.497 62.202 90.732 2.542 -4.460 -7.302 HNX1 X12 186
1896
- X12 HXA HXA H 0 1 N N N 0.628 59.797 90.719 3.970 -2.266 -8.362 HXA X12 187
1897
- X12 HXAA HXAA H 0 0 N N N 0.646 59.839 88.914 5.123 -3.584 -8.044 HXAA X12 188
1898
- X12 HOX HOX H 0 1 N N N 4.091 60.807 89.072 3.970 -4.218 -11.467 HOX X12 189
1899
- X12 HAQ HAQ H 0 1 N N N 0.791 65.174 90.226 0.995 -2.389 -5.070 HAQ X12 190
1900
- X12 HAQA HAQA H 0 0 N N N 1.809 64.262 89.035 0.837 -3.891 -6.011 HAQA X12 191
1901
- X12 HAR HAR H 0 1 N N N 1.766 66.010 87.646 0.362 -5.147 -3.927 HAR X12 192
1902
- X12 HARA HARA H 0 0 N N N -0.066 65.900 87.603 0.520 -3.644 -2.986 HARA X12 193
1903
- X12 HAS HAS H 0 1 N N N 1.689 67.905 88.901 -1.356 -2.646 -4.264 HAS X12 194
1904
- X12 HASA HASA H 0 0 N N N -0.052 67.996 88.435 -1.514 -4.149 -5.205 HASA X12 195
1905
- X12 HAT HAT H 0 1 N N N -0.778 67.016 90.474 -1.989 -5.404 -3.120 HAT X12 196
1906
- X12 HATA HATA H 0 0 N N N 0.872 66.352 90.835 -1.831 -3.902 -2.179 HATA X12 197
1907
- X12 HNAU HNAU H 0 0 N N N -0.007 68.596 92.005 -3.750 -3.483 -4.209 HNAU X12 198
1908
- X12 HAZ HAZ H 0 1 N N N -2.018 63.026 93.470 6.259 -2.116 -2.324 HAZ X12 199
1909
- X12 HAZA HAZA H 0 0 N N N -1.299 64.537 92.721 4.810 -1.107 -2.550 HAZA X12 200
1910
- X12 HBA HBA H 0 1 N N N -3.428 65.717 93.461 4.749 -0.649 -0.114 HBA X12 201
1911
- X12 HBAA HBAA H 0 0 N N N -3.738 64.250 94.489 6.198 -1.658 0.112 HBAA X12 202
1912
- X12 HBB HBB H 0 1 N N N -1.463 66.261 94.660 7.481 -0.151 -1.382 HBB X12 203
1913
- X12 HBBA HBBA H 0 0 N N N -2.678 65.751 95.933 6.032 0.858 -1.608 HBBA X12 204
1914
- X12 HBC HBC H 0 1 N N N -0.961 63.561 94.935 5.970 1.316 0.828 HBC X12 205
1915
- X12 HBCA HBCA H 0 0 N N N -0.070 64.877 95.792 7.419 0.307 1.054 HBCA X12 206
1916
- X12 HNBD HNBD H 0 0 N N N -2.331 64.275 97.356 8.002 2.280 -0.880 HNBD X12 207
1917
- X12 HCU HCU H 0 1 N N N -0.740 62.183 99.646 9.960 3.769 0.220 HCU X12 208
1918
- X12 HCV HCV H 0 1 N N N -2.256 64.513 98.862 7.983 4.476 -1.160 HCV X12 209
1919
- X12 HCVA HCVA H 0 0 N N N -3.364 63.360 99.709 7.424 5.464 0.211 HCVA X12 210
1920
- X12 HCX HCX H 0 1 N N N -3.270 63.110 102.045 9.977 5.085 -2.399 HCX X12 211
1921
- X12 HCY HCY H 0 1 N N N -2.312 63.764 104.233 11.479 6.904 -3.103 HCY X12 212
1922
- X12 HODA HODA H 0 0 N N N 0.821 65.253 104.500 11.326 9.838 -2.507 HODA X12 213
1923
- X12 HDB HDB H 0 1 N N N 0.901 65.782 102.231 10.135 9.278 0.186 HDB X12 214
1924
- X12 HDC HDC H 0 1 N N N -0.056 65.122 100.042 8.629 7.458 0.879 HDC X12 215
1925
- X12 HNCT HNCT H 0 0 N N N -3.306 61.473 98.313 8.765 4.799 2.677 HNCT X12 216
1926
- X12 HDG HDG H 0 1 N N N -0.100 60.084 99.366 10.002 7.062 3.461 HDG X12 217
1927
- X12 HDH HDH H 0 1 N N N -1.056 61.342 101.282 11.755 4.668 4.177 HDH X12 218
1928
- X12 HDJ HDJ H 0 1 N N N -1.712 59.636 103.320 10.484 6.841 5.902 HDJ X12 219
1929
- X12 HDJA HDJA H 0 0 N N N -2.891 60.486 102.264 11.393 5.435 6.507 HDJA X12 220
1930
- X12 HDJB HDJB H 0 0 N N N -2.426 58.787 101.908 12.221 6.683 5.545 HDJB X12 221
1931
- X12 HODI HODI H 0 0 N N N 1.025 59.940 101.379 8.969 5.221 4.777 HODI X12 222
1932
- X12 HNDF HNDF H 0 0 N N N -1.050 57.828 100.990 12.712 6.783 2.408 HNDF X12 223
1933
- X12 HDN HDN H 0 1 N N N 0.061 58.782 97.769 14.420 8.238 3.471 HDN X12 224
1934
- X12 HNDM HNDM H 0 0 N N N -1.905 57.134 97.277 13.116 10.440 4.935 HNDM X12 225
1935
- X12 HNDA HNDA H 0 0 N N N -1.115 57.912 96.078 13.999 9.202 5.609 HNDA X12 226
1936
- X12 HDO HDO H 0 1 N N N 1.717 57.695 96.493 13.216 9.237 1.506 HDO X12 227
1937
- X12 HDOA HDOA H 0 0 N N N 2.002 57.172 98.243 12.737 10.606 2.538 HDOA X12 228
1938
- X12 HDP HDP H 0 1 N N N 0.356 55.199 97.103 15.125 11.115 2.970 HDP X12 229
1939
- X12 HDPA HDPA H 0 0 N N N 1.627 55.554 95.865 15.604 9.746 1.937 HDPA X12 230
1940
- X12 HDQ HDQ H 0 1 N N N 2.572 55.333 98.699 14.460 10.802 0.007 HDQ X12 231
1941
- X12 HDQA HDQA H 0 0 N N N 1.980 53.805 97.924 13.981 12.171 1.040 HDQA X12 232
1942
- X12 HNDR HNDR H 0 0 N N N 4.401 55.335 97.200 16.784 11.869 1.205 HNDR X12 233
1943
- X12 HNDT HNDT H 0 0 N N N 3.310 52.138 95.135 18.145 13.326 -0.097 HNDT X12 234
1944
- X12 HNDB HNDB H 0 0 N N N 2.052 52.733 96.230 17.497 14.109 -1.434 HNDB X12 235
1945
- X12 HNDU HNDU H 0 0 N N N 5.643 54.367 95.784 14.313 12.719 -1.067 HNDU X12 236
1946
- X12 HNBJ HNBJ H 0 0 N N N -3.293 73.268 79.808 -17.370 -5.918 6.166 HNBJ X12 237
1947
- X12 HNBB HNBB H 0 0 N N N -3.470 75.009 80.144 -15.722 -6.007 5.853 HNBB X12 238
1948
- X12 HNBK HNBK H 0 0 N N N -2.563 72.104 83.044 -17.185 -2.844 7.816 HNBK X12 239
1949
- X12 HNBH HNBH H 0 0 N N N -3.309 75.577 82.385 -14.905 -2.935 7.400 HNBH X12 240
1950
- X12 HBG HBG H 0 1 N N N -3.600 73.627 84.521 -13.793 -5.474 6.859 HBG X12 241
1951
- X12 HBGA HBGA H 0 0 N N N -1.857 73.577 84.140 -14.041 -4.629 5.312 HBGA X12 242
1952
- X12 HBF HBF H 0 1 N N N -1.558 75.897 84.702 -12.711 -2.710 6.147 HBF X12 243
1953
- X12 HBFA HBFA H 0 0 N N N -3.349 76.187 84.703 -12.463 -3.555 7.694 HBFA X12 244
1954
- X12 HB3 HB3 H 0 1 N N N -2.949 74.151 86.601 -11.321 -5.405 6.500 HB3 X12 245
1955
- X12 HB3A HB3A H 0 0 N N N -1.593 75.317 86.872 -11.569 -4.560 4.953 HB3A X12 246
1956
- X12 HBD HBD H 0 1 N N N -4.298 76.551 86.450 -10.273 -2.610 5.866 HBD X12 247
1957
- X12 HNBC HNBC H 0 0 N N N -3.764 75.251 88.982 -9.749 -4.463 8.099 HNBC X12 248
1958
- X12 HNBE HNBE H 0 0 N N N -5.134 75.960 88.448 -9.073 -2.957 7.894 HNBE X12 249
1959
- X12 HNAV HNAV H 0 0 N N N -1.853 78.250 89.240 -9.419 -3.564 3.738 HNAV X12 250
1960
- X12 HAW HAW H 0 1 N N N -3.561 76.146 90.152 -7.490 -5.737 4.029 HAW X12 251
1961
- X12 HAX HAX H 0 1 N N N -1.964 76.265 92.161 -6.628 -2.907 3.280 HAX X12 252
1962
- X12 HA5 HA5 H 0 1 N N N -0.425 77.941 90.311 -5.979 -4.732 5.636 HA5 X12 253
1963
- X12 HA5A HA5A H 0 0 N N N -0.752 78.742 91.885 -5.113 -3.220 5.273 HA5A X12 254
1964
- X12 HA5B HA5B H 0 0 N N N 0.057 77.138 91.844 -6.842 -3.176 5.694 HA5B X12 255
1965
- X12 HOAY HOAY H 0 0 N N N -2.937 78.211 92.785 -4.516 -3.999 3.047 HOAY X12 256
1966
- X12 HNAJ HNAJ H 0 0 N N N -3.117 74.154 90.876 -6.752 -6.509 1.834 HNAJ X12 257
1967
- X12 HAK HAK H 0 1 N N N -1.619 72.428 89.180 -8.671 -5.792 -0.247 HAK X12 258
1968
- X12 HAL HAL H 0 1 N N N -2.151 70.879 91.399 -7.438 -7.536 -1.570 HAL X12 259
1969
- X12 HALA HALA H 0 0 N N N -3.296 72.274 91.670 -6.319 -7.734 -0.201 HALA X12 260
1970
- X12 HAN HAN H 0 1 N N N -3.330 69.052 90.566 -9.747 -8.260 -1.403 HAN X12 261
1971
- X12 HAO HAO H 0 1 N N N -4.956 68.050 88.983 -11.343 -9.796 -0.327 HAO X12 262
1972
- X12 HOAQ HOAQ H 0 0 N N N -7.298 69.305 87.732 -10.852 -11.909 1.742 HOAQ X12 263
1973
- X12 HA2 HA2 H 0 1 N N N -5.957 71.967 87.564 -8.655 -10.273 2.961 HA2 X12 264
1974
- X12 HA3 HA3 H 0 1 N N N -4.339 72.965 89.132 -7.062 -8.741 1.876 HA3 X12 265
1975
- X12 HN HN H 0 1 N N N -0.473 70.528 90.482 -7.413 -5.589 -2.622 HN X12 266
1976
- X12 HA HA H 0 1 N N N 2.225 71.365 90.995 -6.116 -4.185 -3.939 HA X12 267
1977
- X12 HB HB H 0 1 N N N 0.410 71.253 93.288 -6.117 -2.587 -1.340 HB X12 268
1978
- X12 HBE HBE H 0 1 N N N 1.757 70.033 93.426 -5.515 -1.978 -2.901 HBE X12 269
1979
- X12 HAD HAD H 0 1 N N N 3.244 71.620 93.930 -7.749 -2.351 -3.908 HAD X12 270
1980
- X12 HADA HADA H 0 0 N N N 2.727 72.622 92.502 -8.351 -2.960 -2.348 HADA X12 271
1981
- X12 HAE HAE H 0 1 N N N 2.276 74.054 94.272 -7.836 -0.775 -1.296 HAE X12 272
1982
- X12 HAEA HAEA H 0 0 N N N 0.678 73.200 94.039 -7.234 -0.166 -2.856 HAEA X12 273
1983
- X12 HAF HAF H 0 1 N N N 2.185 71.654 95.903 -9.469 -0.539 -3.864 HAF X12 274
1984
- X12 HAFA HAFA H 0 0 N N N 2.334 73.360 96.423 -10.071 -1.148 -2.304 HAFA X12 275
1985
- X12 HNAG HNAG H 0 0 N N N -0.233 73.406 96.092 -8.965 1.418 -1.890 HNAG X12 276
1986
- X12 HB5 HB5 H 0 1 N N N -1.763 72.666 98.156 -11.035 2.940 -1.080 HB5 X12 277
1987
- X12 HBY HBY H 0 1 N N N -1.974 71.897 95.250 -9.130 3.501 -2.618 HBY X12 278
1988
- X12 HBYA HBYA H 0 0 N N N -3.497 71.998 96.226 -10.312 3.819 -3.911 HBYA X12 279
1989
- X12 HC6 HC6 H 0 1 N N N -3.675 74.227 97.736 -8.961 4.975 -0.699 HC6 X12 280
1990
- X12 HC2 HC2 H 0 1 N N N -3.634 76.691 97.493 -9.299 7.251 0.175 HC2 X12 281
1991
- X12 HOCD HOCD H 0 0 N N N -2.363 78.409 96.444 -10.332 9.694 -1.223 HOCD X12 282
1992
- X12 HCE HCE H 0 1 N N N -1.165 76.301 94.011 -12.137 8.014 -2.928 HCE X12 283
1993
- X12 HC1 HC1 H 0 1 N N N -1.205 73.841 94.250 -11.786 5.740 -3.802 HC1 X12 284
1994
- X12 HNBW HNBW H 0 0 N N N -1.741 69.802 97.899 -12.933 2.783 -3.294 HNBW X12 285
1995
- X12 HCJ HCJ H 0 1 N N N -3.754 72.640 98.428 -14.575 4.920 -3.293 HCJ X12 286
1996
- X12 HCK HCK H 0 1 N N N -6.345 71.053 98.705 -15.472 2.974 -1.119 HCK X12 287
1997
- X12 HCM HCM H 0 1 N N N -6.442 73.524 98.592 -16.907 4.070 -3.580 HCM X12 288
1998
- X12 HCMA HCMA H 0 0 N N N -5.626 73.477 96.993 -17.548 2.836 -2.469 HCMA X12 289
1999
- X12 HCMB HCMB H 0 0 N N N -7.257 72.750 97.192 -17.270 4.497 -1.891 HCMB X12 290
2000
- X12 HOCL HOCL H 0 0 N N N -5.382 71.353 96.112 -14.970 2.553 -3.948 HOCL X12 291
2001
- X12 HNCI HNCI H 0 0 N N N -5.529 71.674 100.578 -14.694 5.714 -0.485 HNCI X12 292
2002
- X12 HCQ HCQ H 0 1 N N N -2.557 73.259 99.528 -16.623 7.151 0.131 HCQ X12 293
2003
- X12 HNCP HNCP H 0 0 N N N -0.790 72.485 100.606 -17.817 8.349 -2.284 HNCP X12 294
2004
- X12 HNCB HNCB H 0 0 N N N -1.162 73.196 102.028 -18.541 7.240 -1.279 HNCB X12 295
2005
- X12 HCR HCR H 0 1 N N N -3.506 75.340 100.765 -14.569 8.369 -0.650 HCR X12 296
2006
- X12 HCRA HCRA H 0 0 N N N -2.215 74.990 101.989 -15.557 9.162 -1.901 HCRA X12 297
2007
- X12 HCS HCS H 0 1 N N N -0.866 74.804 99.563 -17.019 10.117 -0.141 HCS X12 298
2008
- X12 HCSA HCSA H 0 0 N N N -2.020 76.186 99.311 -16.031 9.325 1.110 HCSA X12 299
2009
- X12 HCT HCT H 0 1 N N N -0.114 77.237 100.180 -14.045 10.599 0.349 HCT X12 300
2010
- X12 HCTA HCTA H 0 0 N N N -1.162 77.002 101.632 -15.032 11.391 -0.902 HCTA X12 301
2011
- X12 HNCU HNCU H 0 0 N N N 1.221 75.302 100.949 -16.272 11.801 1.602 HNCU X12 302
2012
- X12 HNCX HNCX H 0 0 N N N -0.234 75.898 104.572 -15.950 13.901 2.678 HNCX X12 303
2013
- X12 HNCC HNCC H 0 0 N N N -1.175 76.648 103.272 -14.642 14.869 2.259 HNCC X12 304
2014
- X12 HNCW HNCW H 0 0 N N N 2.146 74.512 102.703 -13.395 12.648 -0.132 HNCW X12 305
2015
- #
2016
- loop_
2017
- _chem_comp_bond.comp_id
2018
- _chem_comp_bond.atom_id_1
2019
- _chem_comp_bond.atom_id_2
2020
- _chem_comp_bond.value_order
2021
- _chem_comp_bond.pdbx_aromatic_flag
2022
- _chem_comp_bond.pdbx_stereo_config
2023
- _chem_comp_bond.pdbx_ordinal
2024
- X12 CCF NCG SING N N 1
2025
- X12 NCH CCF DOUB N N 2
2026
- X12 NCE CCF SING N N 3
2027
- X12 CCD NCE SING N N 4
2028
- X12 CCC CCD SING N N 5
2029
- X12 CCB CCC SING N N 6
2030
- X12 CCA CCB SING N N 7
2031
- X12 NBZ CCA SING N N 8
2032
- X12 CCI CCA SING N N 9
2033
- X12 OCJ CCI DOUB N N 10
2034
- X12 NBS CCI SING N N 11
2035
- X12 CBT NBS SING N N 12
2036
- X12 CBU CBT SING N N 13
2037
- X12 CBW CBU SING N N 14
2038
- X12 OBV CBU SING N N 15
2039
- X12 CBX CBT SING N N 16
2040
- X12 OBY CBX DOUB N N 17
2041
- X12 NBG CBX SING N N 18
2042
- X12 CBH NBG SING N N 19
2043
- X12 CBI CBH SING N N 20
2044
- X12 CBJ CBI SING N N 21
2045
- X12 CBK CBJ DOUB Y N 22
2046
- X12 CBL CBK SING Y N 23
2047
- X12 CBM CBL DOUB Y N 24
2048
- X12 OBN CBM SING N N 25
2049
- X12 CBO CBM SING Y N 26
2050
- X12 CBP CBJ SING Y N 27
2051
- X12 CBP CBO DOUB Y N 28
2052
- X12 CBQ CBH SING N N 29
2053
- X12 OBR CBQ DOUB N N 30
2054
- X12 NAX CBQ SING N N 31
2055
- X12 CAY NAX SING N N 32
2056
- X12 CBE CAY SING N N 33
2057
- X12 OBF CBE DOUB N N 34
2058
- X12 NAO CBE SING N N 35
2059
- X12 CAP NAO SING N N 36
2060
- X12 CAV CAP SING N N 37
2061
- X12 OAW CAV DOUB N N 38
2062
- X12 NX1 CAV SING N N 39
2063
- X12 CXA NX1 SING N N 40
2064
- X12 CX CXA SING N N 41
2065
- X12 OXT CX DOUB N N 42
2066
- X12 OX CX SING N N 43
2067
- X12 CAQ CAP SING N N 44
2068
- X12 CAR CAQ SING N N 45
2069
- X12 CAS CAR SING N N 46
2070
- X12 CAT CAS SING N N 47
2071
- X12 NAU CAT SING N N 48
2072
- X12 CAZ CAY SING N N 49
2073
- X12 CBA CAZ SING N N 50
2074
- X12 CBB CBA SING N N 51
2075
- X12 CBC CBB SING N N 52
2076
- X12 NBD CBC SING N N 53
2077
- X12 CDD NBD SING N N 54
2078
- X12 ODE CDD DOUB N N 55
2079
- X12 CCU CDD SING N N 56
2080
- X12 CCV CCU SING N N 57
2081
- X12 CCW CCV SING N N 58
2082
- X12 CCX CCW DOUB Y N 59
2083
- X12 CCY CCX SING Y N 60
2084
- X12 CCZ CCY DOUB Y N 61
2085
- X12 ODA CCZ SING N N 62
2086
- X12 CDB CCZ SING Y N 63
2087
- X12 CDC CCW SING Y N 64
2088
- X12 CDC CDB DOUB Y N 65
2089
- X12 NCT CCU SING N N 66
2090
- X12 CDK NCT SING N N 67
2091
- X12 ODL CDK DOUB N N 68
2092
- X12 CDG CDK SING N N 69
2093
- X12 CDH CDG SING N N 70
2094
- X12 CDJ CDH SING N N 71
2095
- X12 ODI CDH SING N N 72
2096
- X12 NDF CDG SING N N 73
2097
- X12 CDV NDF SING N N 74
2098
- X12 ODW CDV DOUB N N 75
2099
- X12 CDN CDV SING N N 76
2100
- X12 NDM CDN SING N N 77
2101
- X12 CDO CDN SING N N 78
2102
- X12 CDP CDO SING N N 79
2103
- X12 CDQ CDP SING N N 80
2104
- X12 NDR CDQ SING N N 81
2105
- X12 CDS NDR SING N N 82
2106
- X12 NDT CDS SING N N 83
2107
- X12 NDU CDS DOUB N N 84
2108
- X12 CB2 NBJ SING N N 85
2109
- X12 NBK CB2 DOUB N N 86
2110
- X12 NBH CB2 SING N N 87
2111
- X12 CBG NBH SING N N 88
2112
- X12 CBF CBG SING N N 89
2113
- X12 CB3 CBF SING N N 90
2114
- X12 CBD CB3 SING N N 91
2115
- X12 NBC CBD SING N N 92
2116
- X12 CB1 CBD SING N N 93
2117
- X12 OBM CB1 DOUB N N 94
2118
- X12 NAV CB1 SING N N 95
2119
- X12 CAW NAV SING N N 96
2120
- X12 CAX CAW SING N N 97
2121
- X12 CA5 CAX SING N N 98
2122
- X12 OAY CAX SING N N 99
2123
- X12 CB4 CAW SING N N 100
2124
- X12 OBB CB4 DOUB N N 101
2125
- X12 NAJ CB4 SING N N 102
2126
- X12 CAK NAJ SING N N 103
2127
- X12 CAL CAK SING N N 104
2128
- X12 CAM CAL SING N N 105
2129
- X12 CAN CAM DOUB Y N 106
2130
- X12 CAO CAN SING Y N 107
2131
- X12 CA1 CAO DOUB Y N 108
2132
- X12 OAQ CA1 SING N N 109
2133
- X12 CA2 CA1 SING Y N 110
2134
- X12 CA3 CA2 DOUB Y N 111
2135
- X12 CA3 CAM SING Y N 112
2136
- X12 CA4 CAK SING N N 113
2137
- X12 OAU CA4 DOUB N N 114
2138
- X12 N CA4 SING N N 115
2139
- X12 CA N SING N N 116
2140
- X12 C CA SING N N 117
2141
- X12 C NAU SING N N 118
2142
- X12 O C DOUB N N 119
2143
- X12 CB CA SING N N 120
2144
- X12 CAD CB SING N N 121
2145
- X12 CAE CAD SING N N 122
2146
- X12 CAF CAE SING N N 123
2147
- X12 NAG CAF SING N N 124
2148
- X12 CCG NAG SING N N 125
2149
- X12 OCH CCG DOUB N N 126
2150
- X12 CB5 CCG SING N N 127
2151
- X12 CBY CB5 SING N N 128
2152
- X12 CBZ CBY SING N N 129
2153
- X12 CC6 CBZ DOUB Y N 130
2154
- X12 CC2 CC6 SING Y N 131
2155
- X12 CC3 CC2 DOUB Y N 132
2156
- X12 OCD CC3 SING N N 133
2157
- X12 CCE CC3 SING Y N 134
2158
- X12 CC1 CBZ SING Y N 135
2159
- X12 CC1 CCE DOUB Y N 136
2160
- X12 NBW CB5 SING N N 137
2161
- X12 CCN NBW SING N N 138
2162
- X12 OCO CCN DOUB N N 139
2163
- X12 CCJ CCN SING N N 140
2164
- X12 CCK CCJ SING N N 141
2165
- X12 CCM CCK SING N N 142
2166
- X12 OCL CCK SING N N 143
2167
- X12 NCI CCJ SING N N 144
2168
- X12 CC5 NCI SING N N 145
2169
- X12 OCZ CC5 DOUB N N 146
2170
- X12 CCQ CC5 SING N N 147
2171
- X12 NCP CCQ SING N N 148
2172
- X12 CCR CCQ SING N N 149
2173
- X12 CCS CCR SING N N 150
2174
- X12 CCT CCS SING N N 151
2175
- X12 NCU CCT SING N N 152
2176
- X12 CC4 NCU SING N N 153
2177
- X12 NCX CC4 SING N N 154
2178
- X12 NCW CC4 DOUB N N 155
2179
- X12 NCG HNCG SING N N 156
2180
- X12 NCG HNCA SING N N 157
2181
- X12 NCH HNCH SING N N 158
2182
- X12 NCE HNCE SING N N 159
2183
- X12 CCD HCD SING N N 160
2184
- X12 CCD HCDA SING N N 161
2185
- X12 CCC HCC SING N N 162
2186
- X12 CCC HCCA SING N N 163
2187
- X12 CCB HCB SING N N 164
2188
- X12 CCB HCBA SING N N 165
2189
- X12 CCA HCA SING N N 166
2190
- X12 NBZ HNBZ SING N N 167
2191
- X12 NBZ HNBA SING N N 168
2192
- X12 NBS HNBS SING N N 169
2193
- X12 CBT HBT SING N N 170
2194
- X12 CBU HBU SING N N 171
2195
- X12 CBW HBW SING N N 172
2196
- X12 CBW HBWA SING N N 173
2197
- X12 CBW HBWB SING N N 174
2198
- X12 OBV HOBV SING N N 175
2199
- X12 NBG HNBG SING N N 176
2200
- X12 CBH HBH SING N N 177
2201
- X12 CBI HBI SING N N 178
2202
- X12 CBI HBIA SING N N 179
2203
- X12 CBK HBK SING N N 180
2204
- X12 CBL HBL SING N N 181
2205
- X12 OBN HOBN SING N N 182
2206
- X12 CBO HBO SING N N 183
2207
- X12 CBP HBP SING N N 184
2208
- X12 NAX HNAX SING N N 185
2209
- X12 CAY HAY SING N N 186
2210
- X12 NAO HNAO SING N N 187
2211
- X12 CAP HAP SING N N 188
2212
- X12 NX1 HNX1 SING N N 189
2213
- X12 CXA HXA SING N N 190
2214
- X12 CXA HXAA SING N N 191
2215
- X12 OX HOX SING N N 192
2216
- X12 CAQ HAQ SING N N 193
2217
- X12 CAQ HAQA SING N N 194
2218
- X12 CAR HAR SING N N 195
2219
- X12 CAR HARA SING N N 196
2220
- X12 CAS HAS SING N N 197
2221
- X12 CAS HASA SING N N 198
2222
- X12 CAT HAT SING N N 199
2223
- X12 CAT HATA SING N N 200
2224
- X12 NAU HNAU SING N N 201
2225
- X12 CAZ HAZ SING N N 202
2226
- X12 CAZ HAZA SING N N 203
2227
- X12 CBA HBA SING N N 204
2228
- X12 CBA HBAA SING N N 205
2229
- X12 CBB HBB SING N N 206
2230
- X12 CBB HBBA SING N N 207
2231
- X12 CBC HBC SING N N 208
2232
- X12 CBC HBCA SING N N 209
2233
- X12 NBD HNBD SING N N 210
2234
- X12 CCU HCU SING N N 211
2235
- X12 CCV HCV SING N N 212
2236
- X12 CCV HCVA SING N N 213
2237
- X12 CCX HCX SING N N 214
2238
- X12 CCY HCY SING N N 215
2239
- X12 ODA HODA SING N N 216
2240
- X12 CDB HDB SING N N 217
2241
- X12 CDC HDC SING N N 218
2242
- X12 NCT HNCT SING N N 219
2243
- X12 CDG HDG SING N N 220
2244
- X12 CDH HDH SING N N 221
2245
- X12 CDJ HDJ SING N N 222
2246
- X12 CDJ HDJA SING N N 223
2247
- X12 CDJ HDJB SING N N 224
2248
- X12 ODI HODI SING N N 225
2249
- X12 NDF HNDF SING N N 226
2250
- X12 CDN HDN SING N N 227
2251
- X12 NDM HNDM SING N N 228
2252
- X12 NDM HNDA SING N N 229
2253
- X12 CDO HDO SING N N 230
2254
- X12 CDO HDOA SING N N 231
2255
- X12 CDP HDP SING N N 232
2256
- X12 CDP HDPA SING N N 233
2257
- X12 CDQ HDQ SING N N 234
2258
- X12 CDQ HDQA SING N N 235
2259
- X12 NDR HNDR SING N N 236
2260
- X12 NDT HNDT SING N N 237
2261
- X12 NDT HNDB SING N N 238
2262
- X12 NDU HNDU SING N N 239
2263
- X12 NBJ HNBJ SING N N 240
2264
- X12 NBJ HNBB SING N N 241
2265
- X12 NBK HNBK SING N N 242
2266
- X12 NBH HNBH SING N N 243
2267
- X12 CBG HBG SING N N 244
2268
- X12 CBG HBGA SING N N 245
2269
- X12 CBF HBF SING N N 246
2270
- X12 CBF HBFA SING N N 247
2271
- X12 CB3 HB3 SING N N 248
2272
- X12 CB3 HB3A SING N N 249
2273
- X12 CBD HBD SING N N 250
2274
- X12 NBC HNBC SING N N 251
2275
- X12 NBC HNBE SING N N 252
2276
- X12 NAV HNAV SING N N 253
2277
- X12 CAW HAW SING N N 254
2278
- X12 CAX HAX SING N N 255
2279
- X12 CA5 HA5 SING N N 256
2280
- X12 CA5 HA5A SING N N 257
2281
- X12 CA5 HA5B SING N N 258
2282
- X12 OAY HOAY SING N N 259
2283
- X12 NAJ HNAJ SING N N 260
2284
- X12 CAK HAK SING N N 261
2285
- X12 CAL HAL SING N N 262
2286
- X12 CAL HALA SING N N 263
2287
- X12 CAN HAN SING N N 264
2288
- X12 CAO HAO SING N N 265
2289
- X12 OAQ HOAQ SING N N 266
2290
- X12 CA2 HA2 SING N N 267
2291
- X12 CA3 HA3 SING N N 268
2292
- X12 N HN SING N N 269
2293
- X12 CA HA SING N N 270
2294
- X12 CB HB SING N N 271
2295
- X12 CB HBE SING N N 272
2296
- X12 CAD HAD SING N N 273
2297
- X12 CAD HADA SING N N 274
2298
- X12 CAE HAE SING N N 275
2299
- X12 CAE HAEA SING N N 276
2300
- X12 CAF HAF SING N N 277
2301
- X12 CAF HAFA SING N N 278
2302
- X12 NAG HNAG SING N N 279
2303
- X12 CB5 HB5 SING N N 280
2304
- X12 CBY HBY SING N N 281
2305
- X12 CBY HBYA SING N N 282
2306
- X12 CC6 HC6 SING N N 283
2307
- X12 CC2 HC2 SING N N 284
2308
- X12 OCD HOCD SING N N 285
2309
- X12 CCE HCE SING N N 286
2310
- X12 CC1 HC1 SING N N 287
2311
- X12 NBW HNBW SING N N 288
2312
- X12 CCJ HCJ SING N N 289
2313
- X12 CCK HCK SING N N 290
2314
- X12 CCM HCM SING N N 291
2315
- X12 CCM HCMA SING N N 292
2316
- X12 CCM HCMB SING N N 293
2317
- X12 OCL HOCL SING N N 294
2318
- X12 NCI HNCI SING N N 295
2319
- X12 CCQ HCQ SING N N 296
2320
- X12 NCP HNCP SING N N 297
2321
- X12 NCP HNCB SING N N 298
2322
- X12 CCR HCR SING N N 299
2323
- X12 CCR HCRA SING N N 300
2324
- X12 CCS HCS SING N N 301
2325
- X12 CCS HCSA SING N N 302
2326
- X12 CCT HCT SING N N 303
2327
- X12 CCT HCTA SING N N 304
2328
- X12 NCU HNCU SING N N 305
2329
- X12 NCX HNCX SING N N 306
2330
- X12 NCX HNCC SING N N 307
2331
- X12 NCW HNCW SING N N 308
2332
- #
2333
- loop_
2334
- _pdbx_chem_comp_descriptor.comp_id
2335
- _pdbx_chem_comp_descriptor.type
2336
- _pdbx_chem_comp_descriptor.program
2337
- _pdbx_chem_comp_descriptor.program_version
2338
- _pdbx_chem_comp_descriptor.descriptor
2339
- X12 SMILES ACDLabs 10.04 "Nothing to calculate!"
2340
- X12 SMILES_CANONICAL CACTVS 3.341
2341
- ;C[C@@H](O)[C@@H](NC(=O)[C@H](N)CCCNC(N)=N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)CCCNC(N)=N)[C@@H](C)O)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)[C@H](NC(=O)[C@H](N)CCCNC(N)=N)[C@@H](C)O)NC(=O)[C@@H](Cc4ccc(O)cc4)NC(=O)[C@H](NC(=O)[C@H](N)CCCNC(N)=N)[C@@H](C)O)C(=O)NCC(O)=O
2342
- ;
2343
- X12 SMILES CACTVS 3.341
2344
- ;C[CH](O)[CH](NC(=O)[CH](N)CCCNC(N)=N)C(=O)N[CH](Cc1ccc(O)cc1)C(=O)NCCCC[CH](NC(=O)[CH](Cc2ccc(O)cc2)NC(=O)[CH](NC(=O)[CH](N)CCCNC(N)=N)[CH](C)O)C(=O)NCCCC[CH](NC(=O)[CH](CCCCNC(=O)[CH](Cc3ccc(O)cc3)NC(=O)[CH](NC(=O)[CH](N)CCCNC(N)=N)[CH](C)O)NC(=O)[CH](Cc4ccc(O)cc4)NC(=O)[CH](NC(=O)[CH](N)CCCNC(N)=N)[CH](C)O)C(=O)NCC(O)=O
2345
- ;
2346
- X12 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0
2347
- ;[H]/N=C(/N)\NCCC[C@H](C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](Cc1ccc(cc1)O)C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CCCCNC(=O)[C@@H](Cc2ccc(cc2)O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](CCCN/C(=N\[H])/N)N)NC(=O)[C@@H](Cc3ccc(cc3)O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](CCCN/C(=N\[H])/N)N)NC(=O)[C@@H](Cc4ccc(cc4)O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](CCCN/C(=N\[H])/N)N)N
2348
- ;
2349
- X12 SMILES "OpenEye OEToolkits" 1.5.0
2350
- ;[H]N=C(N)NCCCC(C(=O)NC(C(C)O)C(=O)NC(Cc1ccc(cc1)O)C(=O)NCCCCC(C(=O)NCCCCC(C(=O)NCC(=O)O)NC(=O)C(CCCCNC(=O)C(Cc2ccc(cc2)O)NC(=O)C(C(C)O)NC(=O)C(CCCNC(=N[H])N)N)NC(=O)C(Cc3ccc(cc3)O)NC(=O)C(C(C)O)NC(=O)C(CCCNC(=N[H])N)N)NC(=O)C(Cc4ccc(cc4)O)NC(=O)C(C(C)O)NC(=O)C(CCCNC(=N[H])N)N)N
2351
- ;
2352
- X12 InChI InChI 1.03
2353
- ;InChI=1S/C96H153N31O25/c1-50(128)74(124-78(138)62(97)15-11-41-112-93(101)102)89(149)120-69(45-54-22-30-58(132)31-23-54)84(144)110-39-9-5-19-66(118-87(147)71(47-56-26-34-60(134)35-27-56)122-91(151)76(52(3)130)126-80(140)64(99)17-13-43-114-95(105)106)82(142)109-38-8-6-20-67(83(143)116-49-73(136)137)117-86(146)68(119-88(148)72(48-57-28-36-61(135)37-29-57)123-92(152)77(53(4)131)127-81(141)65(100)18-14-44-115-96(107)108)21-7-10-40-111-85(145)70(46-55-24-32-59(133)33-25-55)121-90(150)75(51(2)129)125-79(139)63(98)16-12-42-113-94(103)104/h22-37,50-53,62-72,74-77,128-135H,5-21,38-49,97-100H2,1-4H3,(H,109,142)(H,110,144)(H,111,145)(H,116,143)(H,117,146)(H,118,147)(H,119,148)(H,120,149)(H,121,150)(H,122,151)(H,123,152)(H,124,138)(H,125,139)(H,126,140)(H,127,141)(H,136,137)(H4,101,102,112)(H4,103,104,113)(H4,105,106,114)(H4,107,108,115)/t50-,51-,52-,53-,62-,63-,64-,65-,66+,67+,68+,69-,70-,71-,72-,74-,75-,76-,77-/m1/s1
2354
- ;
2355
- X12 InChIKey InChI 1.03 GFRBISAVUSZQEP-GABXEQJVSA-N
2356
- #
2357
- loop_
2358
- _pdbx_chem_comp_identifier.comp_id
2359
- _pdbx_chem_comp_identifier.type
2360
- _pdbx_chem_comp_identifier.program
2361
- _pdbx_chem_comp_identifier.program_version
2362
- _pdbx_chem_comp_identifier.identifier
2363
- X12 "SYSTEMATIC NAME" ACDLabs 10.04 "Nothing to calculate!"
2364
- X12 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0
2365
- "2-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-amino-5-carbamimidamido-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]ethanoic acid"
2366
- #
2367
- loop_
2368
- _pdbx_chem_comp_audit.comp_id
2369
- _pdbx_chem_comp_audit.action_type
2370
- _pdbx_chem_comp_audit.date
2371
- _pdbx_chem_comp_audit.processing_site
2372
- _pdbx_chem_comp_audit.annotator
2373
- _pdbx_chem_comp_audit.details
2374
- X12 "Create component" 2008-06-11 PDBJ ? ?
2375
- X12 "Modify aromatic_flag" 2011-06-04 RCSB ? ?
2376
- X12 "Modify descriptor" 2011-06-04 RCSB ? ?
2377
- #
2378
- data_GLC
2379
- #
2380
- #
2381
- _chem_comp.id GLC
2382
- _chem_comp.name ALPHA-D-GLUCOSE
2383
- _chem_comp.type "D-saccharide, alpha linking"
2384
- _chem_comp.pdbx_type ATOMS
2385
- _chem_comp.formula "C6 H12 O6"
2386
- _chem_comp.mon_nstd_parent_comp_id ?
2387
- _chem_comp.pdbx_synonyms ?
2388
- _chem_comp.pdbx_formal_charge 0
2389
- _chem_comp.pdbx_initial_date 1999-07-08
2390
- _chem_comp.pdbx_modified_date 2019-12-09
2391
- _chem_comp.pdbx_ambiguous_flag N
2392
- _chem_comp.pdbx_release_status REL
2393
- _chem_comp.pdbx_replaced_by ?
2394
- _chem_comp.pdbx_replaces AGC
2395
- _chem_comp.formula_weight 180.156
2396
- _chem_comp.one_letter_code ?
2397
- _chem_comp.three_letter_code GLC
2398
- _chem_comp.pdbx_model_coordinates_details ?
2399
- _chem_comp.pdbx_model_coordinates_missing_flag N
2400
- _chem_comp.pdbx_ideal_coordinates_details Corina
2401
- _chem_comp.pdbx_ideal_coordinates_missing_flag N
2402
- _chem_comp.pdbx_model_coordinates_db_code 1ANF
2403
- _chem_comp.pdbx_subcomponent_list ?
2404
- _chem_comp.pdbx_processing_site EBI
2405
- #
2406
- #
2407
- loop_
2408
- _pdbx_chem_comp_synonyms.ordinal
2409
- _pdbx_chem_comp_synonyms.comp_id
2410
- _pdbx_chem_comp_synonyms.name
2411
- _pdbx_chem_comp_synonyms.provenance
2412
- _pdbx_chem_comp_synonyms.type
2413
- 1 GLC alpha-D-glucopyranose PDB Preferred
2414
- 2 GLC alpha-D-glucose PDB ?
2415
- 3 GLC D-glucose PDB ?
2416
- 4 GLC glucose PDB ?
2417
- #
2418
- #
2419
- loop_
2420
- _chem_comp_atom.comp_id
2421
- _chem_comp_atom.atom_id
2422
- _chem_comp_atom.alt_atom_id
2423
- _chem_comp_atom.pdbx_stnd_atom_id
2424
- _chem_comp_atom.type_symbol
2425
- _chem_comp_atom.charge
2426
- _chem_comp_atom.pdbx_align
2427
- _chem_comp_atom.pdbx_aromatic_flag
2428
- _chem_comp_atom.pdbx_leaving_atom_flag
2429
- _chem_comp_atom.pdbx_stereo_config
2430
- _chem_comp_atom.model_Cartn_x
2431
- _chem_comp_atom.model_Cartn_y
2432
- _chem_comp_atom.model_Cartn_z
2433
- _chem_comp_atom.pdbx_model_Cartn_x_ideal
2434
- _chem_comp_atom.pdbx_model_Cartn_y_ideal
2435
- _chem_comp_atom.pdbx_model_Cartn_z_ideal
2436
- _chem_comp_atom.pdbx_component_atom_id
2437
- _chem_comp_atom.pdbx_component_comp_id
2438
- _chem_comp_atom.pdbx_ordinal
2439
- GLC C1 C1 C1 C 0 1 N N S 8.537 13.141 37.436 -0.567 1.572 -0.245 C1 GLC 1
2440
- GLC C2 C2 C2 C 0 1 N N R 8.657 12.625 38.866 -1.578 0.465 -0.554 C2 GLC 2
2441
- GLC C3 C3 C3 C 0 1 N N S 8.946 13.753 39.819 -1.179 -0.806 0.203 C3 GLC 3
2442
- GLC C4 C4 C4 C 0 1 N N S 10.145 14.523 39.360 0.249 -1.195 -0.192 C4 GLC 4
2443
- GLC C5 C5 C5 C 0 1 N N R 9.847 15.161 37.965 1.189 -0.024 0.102 C5 GLC 5
2444
- GLC C6 C6 C6 C 0 1 N N N 11.109 15.823 37.373 2.607 -0.383 -0.345 C6 GLC 6
2445
- GLC O1 O1 O1 O 0 1 N Y N 7.343 13.747 37.260 -0.600 1.871 1.151 O1 GLC 7
2446
- GLC O2 O2 O2 O 0 1 N N N 7.430 12.031 39.245 -2.881 0.879 -0.139 O2 GLC 8
2447
- GLC O3 O3 O3 O 0 1 N N N 9.253 13.149 41.094 -2.075 -1.866 -0.137 O3 GLC 9
2448
- GLC O4 O4 O4 O 0 1 N N N 10.317 15.675 40.245 0.658 -2.338 0.562 O4 GLC 10
2449
- GLC O5 O5 O5 O 0 1 N N N 9.352 14.183 37.085 0.744 1.133 -0.608 O5 GLC 11
2450
- GLC O6 O6 O6 O 0 1 N N N 10.583 16.542 36.238 3.506 0.661 0.035 O6 GLC 12
2451
- GLC H1 H1 H1 H 0 1 N N N 8.756 12.230 36.860 -0.822 2.466 -0.815 H1 GLC 13
2452
- GLC H2 H2 H2 H 0 1 N N N 9.480 11.896 38.906 -1.583 0.264 -1.626 H2 GLC 14
2453
- GLC H3 H3 H3 H 0 1 N N N 8.087 14.437 39.879 -1.223 -0.619 1.276 H3 GLC 15
2454
- GLC H4 H4 H4 H 0 1 N N N 11.012 13.847 39.341 0.281 -1.429 -1.257 H4 GLC 16
2455
- GLC H5 H5 H5 H 0 1 N N N 9.086 15.944 38.101 1.187 0.184 1.173 H5 GLC 17
2456
- GLC H61 H61 H61 H 0 1 N N N 11.595 16.496 38.095 2.913 -1.315 0.129 H61 GLC 18
2457
- GLC H62 H62 H62 H 0 1 N N N 11.894 15.101 37.105 2.627 -0.503 -1.428 H62 GLC 19
2458
- GLC HO1 HO1 HO1 H 0 1 N Y N 6.932 13.889 38.105 0.017 2.566 1.420 HO1 GLC 20
2459
- GLC HO2 HO2 HO2 H 0 1 N Y N 7.419 11.898 40.186 -3.197 1.682 -0.576 HO2 GLC 21
2460
- GLC HO3 HO3 HO3 H 0 1 N Y N 9.320 12.207 40.991 -3.000 -1.684 0.080 HO3 GLC 22
2461
- GLC HO4 HO4 HO4 H 0 1 N Y N 10.354 15.379 41.147 0.102 -3.118 0.427 HO4 GLC 23
2462
- GLC HO6 HO6 HO6 H 0 1 N Y N 10.467 17.457 36.468 4.425 0.501 -0.218 HO6 GLC 24
2463
- #
2464
- loop_
2465
- _chem_comp_bond.comp_id
2466
- _chem_comp_bond.atom_id_1
2467
- _chem_comp_bond.atom_id_2
2468
- _chem_comp_bond.value_order
2469
- _chem_comp_bond.pdbx_aromatic_flag
2470
- _chem_comp_bond.pdbx_stereo_config
2471
- _chem_comp_bond.pdbx_ordinal
2472
- GLC C1 C2 SING N N 1
2473
- GLC C1 O1 SING N N 2
2474
- GLC C1 O5 SING N N 3
2475
- GLC C1 H1 SING N N 4
2476
- GLC C2 C3 SING N N 5
2477
- GLC C2 O2 SING N N 6
2478
- GLC C2 H2 SING N N 7
2479
- GLC C3 C4 SING N N 8
2480
- GLC C3 O3 SING N N 9
2481
- GLC C3 H3 SING N N 10
2482
- GLC C4 C5 SING N N 11
2483
- GLC C4 O4 SING N N 12
2484
- GLC C4 H4 SING N N 13
2485
- GLC C5 C6 SING N N 14
2486
- GLC C5 O5 SING N N 15
2487
- GLC C5 H5 SING N N 16
2488
- GLC C6 O6 SING N N 17
2489
- GLC C6 H61 SING N N 18
2490
- GLC C6 H62 SING N N 19
2491
- GLC O1 HO1 SING N N 20
2492
- GLC O2 HO2 SING N N 21
2493
- GLC O3 HO3 SING N N 22
2494
- GLC O4 HO4 SING N N 23
2495
- GLC O6 HO6 SING N N 24
2496
- #
2497
- loop_
2498
- _pdbx_chem_comp_descriptor.comp_id
2499
- _pdbx_chem_comp_descriptor.type
2500
- _pdbx_chem_comp_descriptor.program
2501
- _pdbx_chem_comp_descriptor.program_version
2502
- _pdbx_chem_comp_descriptor.descriptor
2503
- GLC SMILES ACDLabs 10.04 "OC1C(O)C(OC(O)C1O)CO"
2504
- GLC SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O"
2505
- GLC SMILES CACTVS 3.341 "OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O"
2506
- GLC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O"
2507
- GLC SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(O1)O)O)O)O)O"
2508
- GLC InChI InChI 1.03 "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1"
2509
- GLC InChIKey InChI 1.03 WQZGKKKJIJFFOK-DVKNGEFBSA-N
2510
- #
2511
- #
2512
- #
2513
- loop_
2514
- _pdbx_chem_comp_identifier.comp_id
2515
- _pdbx_chem_comp_identifier.type
2516
- _pdbx_chem_comp_identifier.program
2517
- _pdbx_chem_comp_identifier.program_version
2518
- _pdbx_chem_comp_identifier.identifier
2519
- GLC "SYSTEMATIC NAME" ACDLabs 10.04
2520
- alpha-D-glucopyranose
2521
- GLC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0
2522
- (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
2523
- GLC "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0
2524
- DGlcpa
2525
- GLC "COMMON NAME" GMML 1.0
2526
- a-D-glucopyranose
2527
- GLC "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0
2528
- a-D-Glcp
2529
- GLC "SNFG CARBOHYDRATE SYMBOL" GMML 1.0
2530
- Glc
2531
- #
2532
- loop_
2533
- _pdbx_chem_comp_feature.comp_id
2534
- _pdbx_chem_comp_feature.type
2535
- _pdbx_chem_comp_feature.value
2536
- _pdbx_chem_comp_feature.source
2537
- _pdbx_chem_comp_feature.support
2538
- GLC "CARBOHYDRATE ISOMER" D PDB ?
2539
- GLC "CARBOHYDRATE RING" pyranose PDB ?
2540
- GLC "CARBOHYDRATE ANOMER" alpha PDB ?
2541
- #
2542
- #
2543
- loop_
2544
- _pdbx_chem_comp_audit.comp_id
2545
- _pdbx_chem_comp_audit.action_type
2546
- _pdbx_chem_comp_audit.date
2547
- _pdbx_chem_comp_audit.processing_site
2548
- _pdbx_chem_comp_audit.annotator
2549
- _pdbx_chem_comp_audit.details
2550
- GLC "Create component" 1999-07-08 EBI ? ?
2551
- GLC "Modify descriptor" 2011-06-04 RCSB ? ?
2552
- GLC "Other modification" 2019-08-12 RCSB CS
2553
- ;Carbohydrate remediation.Add chem_comp_atom.pdbx_stnd_atom_id, pdbx_chem_comp_synonyms. Update
2554
- pdbx_chem_comp_identifier
2555
- ;
2556
-
2557
- GLC "Other modification" 2019-12-19 RCSB CS "Carbohydrate remediation. Update type, leaving flag, identifier type"
2558
- #
2559
- data_MAN
2560
- #
2561
- #
2562
- _chem_comp.id MAN
2563
- _chem_comp.name ALPHA-D-MANNOSE
2564
- _chem_comp.type "D-saccharide, alpha linking"
2565
- _chem_comp.pdbx_type ATOMS
2566
- _chem_comp.formula "C6 H12 O6"
2567
- _chem_comp.mon_nstd_parent_comp_id ?
2568
- _chem_comp.pdbx_synonyms ?
2569
- _chem_comp.pdbx_formal_charge 0
2570
- _chem_comp.pdbx_initial_date 1999-07-08
2571
- _chem_comp.pdbx_modified_date 2019-12-09
2572
- _chem_comp.pdbx_ambiguous_flag N
2573
- _chem_comp.pdbx_release_status REL
2574
- _chem_comp.pdbx_replaced_by ?
2575
- _chem_comp.pdbx_replaces ?
2576
- _chem_comp.formula_weight 180.156
2577
- _chem_comp.one_letter_code ?
2578
- _chem_comp.three_letter_code MAN
2579
- _chem_comp.pdbx_model_coordinates_details ?
2580
- _chem_comp.pdbx_model_coordinates_missing_flag N
2581
- _chem_comp.pdbx_ideal_coordinates_details ?
2582
- _chem_comp.pdbx_ideal_coordinates_missing_flag N
2583
- _chem_comp.pdbx_model_coordinates_db_code 1GPZ
2584
- _chem_comp.pdbx_subcomponent_list ?
2585
- _chem_comp.pdbx_processing_site RCSB
2586
- #
2587
- #
2588
- loop_
2589
- _pdbx_chem_comp_synonyms.ordinal
2590
- _pdbx_chem_comp_synonyms.comp_id
2591
- _pdbx_chem_comp_synonyms.name
2592
- _pdbx_chem_comp_synonyms.provenance
2593
- _pdbx_chem_comp_synonyms.type
2594
- 1 MAN alpha-D-mannopyranose PDB Preferred
2595
- 2 MAN alpha-D-mannose PDB ?
2596
- 3 MAN D-mannose PDB ?
2597
- 4 MAN mannose PDB ?
2598
- #
2599
- #
2600
- loop_
2601
- _chem_comp_atom.comp_id
2602
- _chem_comp_atom.atom_id
2603
- _chem_comp_atom.alt_atom_id
2604
- _chem_comp_atom.pdbx_stnd_atom_id
2605
- _chem_comp_atom.type_symbol
2606
- _chem_comp_atom.charge
2607
- _chem_comp_atom.pdbx_align
2608
- _chem_comp_atom.pdbx_aromatic_flag
2609
- _chem_comp_atom.pdbx_leaving_atom_flag
2610
- _chem_comp_atom.pdbx_stereo_config
2611
- _chem_comp_atom.model_Cartn_x
2612
- _chem_comp_atom.model_Cartn_y
2613
- _chem_comp_atom.model_Cartn_z
2614
- _chem_comp_atom.pdbx_model_Cartn_x_ideal
2615
- _chem_comp_atom.pdbx_model_Cartn_y_ideal
2616
- _chem_comp_atom.pdbx_model_Cartn_z_ideal
2617
- _chem_comp_atom.pdbx_component_atom_id
2618
- _chem_comp_atom.pdbx_component_comp_id
2619
- _chem_comp_atom.pdbx_ordinal
2620
- MAN C1 C1 C1 C 0 1 N N S 99.738 -29.415 24.222 -1.692 -0.156 -0.316 C1 MAN 1
2621
- MAN C2 C2 C2 C 0 1 N N S 101.239 -29.305 24.564 -0.878 0.091 -1.588 C2 MAN 2
2622
- MAN C3 C3 C3 C 0 1 N N S 102.016 -28.461 23.551 0.535 -0.467 -1.391 C3 MAN 3
2623
- MAN C4 C4 C4 C 0 1 N N S 101.699 -28.940 22.129 1.126 0.134 -0.111 C4 MAN 4
2624
- MAN C5 C5 C5 C 0 1 N N R 100.197 -28.798 21.881 0.160 -0.117 1.048 C5 MAN 5
2625
- MAN C6 C6 C6 C 0 1 N N N 99.829 -29.254 20.463 0.757 0.448 2.339 C6 MAN 6
2626
- MAN O1 O1 O1 O 0 1 N Y N 99.000 -28.349 24.713 -1.735 -1.558 -0.046 O1 MAN 7
2627
- MAN O2 O2 O2 O 0 1 N N N 101.809 -30.606 24.635 -0.808 1.494 -1.845 O2 MAN 8
2628
- MAN O3 O3 O3 O 0 1 N N N 103.406 -28.578 23.812 1.350 -0.113 -2.511 O3 MAN 9
2629
- MAN O4 O4 O4 O 0 1 N N N 102.419 -28.180 21.167 2.384 -0.482 0.170 O4 MAN 10
2630
- MAN O5 O5 O5 O 0 1 N N N 99.454 -29.636 22.812 -1.087 0.520 0.784 O5 MAN 11
2631
- MAN O6 O6 O6 O 0 1 N N N 98.821 -28.437 19.876 -0.142 0.211 3.423 O6 MAN 12
2632
- MAN H1 H1 H1 H 0 1 N N N 99.408 -30.340 24.750 -2.707 0.216 -0.457 H1 MAN 13
2633
- MAN H2 H2 H2 H 0 1 N N N 101.314 -28.790 25.550 -1.354 -0.410 -2.430 H2 MAN 14
2634
- MAN H3 H3 H3 H 0 1 N N N 101.716 -27.391 23.643 0.491 -1.552 -1.300 H3 MAN 15
2635
- MAN H4 H4 H4 H 0 1 N N N 102.004 -30.007 22.028 1.267 1.207 -0.244 H4 MAN 16
2636
- MAN H5 H5 H5 H 0 1 N N N 99.938 -27.722 22.018 0.002 -1.189 1.162 H5 MAN 17
2637
- MAN H61 1H6 H61 H 0 1 N N N 100.731 -29.309 19.811 0.915 1.521 2.226 H61 MAN 18
2638
- MAN H62 2H6 H62 H 0 1 N N N 99.533 -30.329 20.450 1.710 -0.039 2.543 H62 MAN 19
2639
- MAN HO1 HO1 HO1 H 0 1 N Y N 98.076 -28.416 24.502 -2.260 -1.672 0.757 HO1 MAN 20
2640
- MAN HO2 HO2 HO2 H 0 1 N Y N 102.732 -30.538 24.845 -1.717 1.804 -1.955 HO2 MAN 21
2641
- MAN HO3 HO3 HO3 H 0 1 N Y N 103.888 -28.054 23.183 0.934 -0.501 -3.293 HO3 MAN 22
2642
- MAN HO4 HO4 HO4 H 0 1 N Y N 102.222 -28.476 20.286 2.958 -0.305 -0.587 HO4 MAN 23
2643
- MAN HO6 HO6 HO6 H 0 1 N Y N 98.593 -28.719 18.998 0.270 0.582 4.215 HO6 MAN 24
2644
- #
2645
- loop_
2646
- _chem_comp_bond.comp_id
2647
- _chem_comp_bond.atom_id_1
2648
- _chem_comp_bond.atom_id_2
2649
- _chem_comp_bond.value_order
2650
- _chem_comp_bond.pdbx_aromatic_flag
2651
- _chem_comp_bond.pdbx_stereo_config
2652
- _chem_comp_bond.pdbx_ordinal
2653
- MAN C1 C2 SING N N 1
2654
- MAN C1 O1 SING N N 2
2655
- MAN C1 O5 SING N N 3
2656
- MAN C1 H1 SING N N 4
2657
- MAN C2 C3 SING N N 5
2658
- MAN C2 O2 SING N N 6
2659
- MAN C2 H2 SING N N 7
2660
- MAN C3 C4 SING N N 8
2661
- MAN C3 O3 SING N N 9
2662
- MAN C3 H3 SING N N 10
2663
- MAN C4 C5 SING N N 11
2664
- MAN C4 O4 SING N N 12
2665
- MAN C4 H4 SING N N 13
2666
- MAN C5 C6 SING N N 14
2667
- MAN C5 O5 SING N N 15
2668
- MAN C5 H5 SING N N 16
2669
- MAN C6 O6 SING N N 17
2670
- MAN C6 H61 SING N N 18
2671
- MAN C6 H62 SING N N 19
2672
- MAN O1 HO1 SING N N 20
2673
- MAN O2 HO2 SING N N 21
2674
- MAN O3 HO3 SING N N 22
2675
- MAN O4 HO4 SING N N 23
2676
- MAN O6 HO6 SING N N 24
2677
- #
2678
- loop_
2679
- _pdbx_chem_comp_descriptor.comp_id
2680
- _pdbx_chem_comp_descriptor.type
2681
- _pdbx_chem_comp_descriptor.program
2682
- _pdbx_chem_comp_descriptor.program_version
2683
- _pdbx_chem_comp_descriptor.descriptor
2684
- MAN SMILES ACDLabs 10.04 "OC1C(O)C(OC(O)C1O)CO"
2685
- MAN SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O"
2686
- MAN SMILES CACTVS 3.341 "OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O"
2687
- MAN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O"
2688
- MAN SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(O1)O)O)O)O)O"
2689
- MAN InChI InChI 1.03 "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1"
2690
- MAN InChIKey InChI 1.03 WQZGKKKJIJFFOK-PQMKYFCFSA-N
2691
- #
2692
- #
2693
- #
2694
- loop_
2695
- _pdbx_chem_comp_identifier.comp_id
2696
- _pdbx_chem_comp_identifier.type
2697
- _pdbx_chem_comp_identifier.program
2698
- _pdbx_chem_comp_identifier.program_version
2699
- _pdbx_chem_comp_identifier.identifier
2700
- MAN "SYSTEMATIC NAME" ACDLabs 10.04
2701
- alpha-D-mannopyranose
2702
- MAN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0
2703
- (2S,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
2704
- MAN "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0
2705
- DManpa
2706
- MAN "COMMON NAME" GMML 1.0
2707
- a-D-mannopyranose
2708
- MAN "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0
2709
- a-D-Manp
2710
- MAN "SNFG CARBOHYDRATE SYMBOL" GMML 1.0
2711
- Man
2712
- #
2713
- loop_
2714
- _pdbx_chem_comp_feature.comp_id
2715
- _pdbx_chem_comp_feature.type
2716
- _pdbx_chem_comp_feature.value
2717
- _pdbx_chem_comp_feature.source
2718
- _pdbx_chem_comp_feature.support
2719
- MAN "CARBOHYDRATE ISOMER" D PDB ?
2720
- MAN "CARBOHYDRATE RING" pyranose PDB ?
2721
- MAN "CARBOHYDRATE ANOMER" alpha PDB ?
2722
- #
2723
- #
2724
- loop_
2725
- _pdbx_chem_comp_audit.comp_id
2726
- _pdbx_chem_comp_audit.action_type
2727
- _pdbx_chem_comp_audit.date
2728
- _pdbx_chem_comp_audit.processing_site
2729
- _pdbx_chem_comp_audit.annotator
2730
- _pdbx_chem_comp_audit.details
2731
- MAN "Create component" 1999-07-08 RCSB ? ?
2732
- MAN "Modify descriptor" 2011-06-04 RCSB ? ?
2733
- MAN "Other modification" 2019-08-12 RCSB CS
2734
- ;Carbohydrate remediation.Add chem_comp_atom.pdbx_stnd_atom_id, pdbx_chem_comp_synonyms. Update
2735
- pdbx_chem_comp_identifier
2736
- ;
2737
-
2738
- MAN "Other modification" 2019-12-19 RCSB CS "Carbohydrate remediation. Update type, leaving flag, identifier type"
2739
- #