data_GBN # _chem_comp.id GBN _chem_comp.name "[1-(AMINOMETHYL)CYCLOHEXYL]ACETIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H17 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms GABAPENTIN _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-05-19 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 171.237 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GBN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2COI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal GBN N1 N1 N 0 1 N N N -38.704 -0.990 -15.974 0.944 2.673 0.336 N1 GBN 1 GBN C2 C2 C 0 1 N N N -38.148 -2.127 -15.297 1.113 1.587 -0.639 C2 GBN 2 GBN C3 C3 C 0 1 N N N -37.391 -3.784 -16.494 -1.266 0.867 -0.388 C3 GBN 3 GBN C1R C1R C 0 1 N N N -37.024 -3.179 -15.075 0.193 0.422 -0.270 C1R GBN 4 GBN C2R C2R C 0 1 N N N -37.054 -4.337 -13.983 0.447 -0.750 -1.220 C2R GBN 5 GBN C3R C3R C 0 1 N N N -36.672 -3.693 -12.585 1.906 -1.195 -1.102 C3R GBN 6 GBN C4R C4R C 0 1 N N N -35.215 -3.092 -12.653 2.190 -1.634 0.336 C4R GBN 7 GBN C5R C5R C 0 1 N N N -35.186 -1.941 -13.720 1.936 -0.462 1.286 C5R GBN 8 GBN C6R C6R C 0 1 N N N -35.572 -2.538 -15.100 0.477 -0.017 1.168 C6R GBN 9 GBN C C C 0 1 N N N -38.549 -4.459 -16.882 -2.172 -0.263 0.029 C GBN 10 GBN OA OA O 0 1 N N N -39.276 -3.745 -17.614 -3.497 -0.065 0.114 OA GBN 11 GBN OB OB O 0 1 N N N -38.838 -5.631 -16.564 -1.705 -1.347 0.288 OB GBN 12 GBN HN11 1HN1 H 0 0 N N N -39.441 -0.300 -16.119 1.633 3.374 0.111 HN11 GBN 13 GBN HN12 2HN1 H 0 0 N N N -38.649 -1.347 -16.927 0.041 3.086 0.156 HN12 GBN 14 GBN H21 1H2 H 0 1 N N N -38.207 -1.736 -14.254 0.858 1.950 -1.635 H21 GBN 15 GBN H22 2H2 H 0 1 N N N -38.998 -2.832 -15.446 2.149 1.249 -0.630 H22 GBN 16 GBN H31 1H3 H 0 1 N N N -37.282 -2.940 -17.214 -1.437 1.728 0.259 H31 GBN 17 GBN H32 2H3 H 0 1 N N N -36.547 -4.465 -16.754 -1.480 1.141 -1.421 H32 GBN 18 GBN H2R1 1H2R H 0 0 N N N -38.025 -4.882 -13.957 -0.209 -1.580 -0.957 H2R1 GBN 19 GBN H2R2 2H2R H 0 0 N N N -36.405 -5.203 -14.252 0.244 -0.437 -2.245 H2R2 GBN 20 GBN H3R1 1H3R H 0 0 N N N -37.421 -2.937 -12.252 2.087 -2.030 -1.779 H3R1 GBN 21 GBN H3R2 2H3R H 0 0 N N N -36.788 -4.416 -11.744 2.561 -0.365 -1.365 H3R2 GBN 22 GBN H4R1 1H4R H 0 0 N N N -34.847 -2.755 -11.655 1.535 -2.464 0.599 H4R1 GBN 23 GBN H4R2 2H4R H 0 0 N N N -34.442 -3.872 -12.848 3.230 -1.951 0.420 H4R2 GBN 24 GBN H5R1 1H5R H 0 0 N N N -35.828 -1.075 -13.433 2.139 -0.775 2.310 H5R1 GBN 25 GBN H5R2 2H5R H 0 0 N N N -34.208 -1.404 -13.744 2.592 0.368 1.023 H5R2 GBN 26 GBN H6R1 1H6R H 0 0 N N N -34.809 -3.270 -15.454 0.296 0.818 1.845 H6R1 GBN 27 GBN H6R2 2H6R H 0 0 N N N -35.475 -1.780 -15.912 -0.179 -0.847 1.431 H6R2 GBN 28 GBN HOA HOA H 0 1 N N N -40.064 -4.204 -17.878 -4.078 -0.790 0.382 HOA GBN 29 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal GBN N1 C2 SING N N 1 GBN N1 HN11 SING N N 2 GBN N1 HN12 SING N N 3 GBN C2 C1R SING N N 4 GBN C2 H21 SING N N 5 GBN C2 H22 SING N N 6 GBN C3 C1R SING N N 7 GBN C3 C SING N N 8 GBN C3 H31 SING N N 9 GBN C3 H32 SING N N 10 GBN C1R C2R SING N N 11 GBN C1R C6R SING N N 12 GBN C2R C3R SING N N 13 GBN C2R H2R1 SING N N 14 GBN C2R H2R2 SING N N 15 GBN C3R C4R SING N N 16 GBN C3R H3R1 SING N N 17 GBN C3R H3R2 SING N N 18 GBN C4R C5R SING N N 19 GBN C4R H4R1 SING N N 20 GBN C4R H4R2 SING N N 21 GBN C5R C6R SING N N 22 GBN C5R H5R1 SING N N 23 GBN C5R H5R2 SING N N 24 GBN C6R H6R1 SING N N 25 GBN C6R H6R2 SING N N 26 GBN C OA SING N N 27 GBN C OB DOUB N N 28 GBN OA HOA SING N N 29 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor GBN SMILES ACDLabs 10.04 "O=C(O)CC1(CN)CCCCC1" GBN SMILES_CANONICAL CACTVS 3.341 "NCC1(CCCCC1)CC(O)=O" GBN SMILES CACTVS 3.341 "NCC1(CCCCC1)CC(O)=O" GBN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CCC(CC1)(CC(=O)O)CN" GBN SMILES "OpenEye OEToolkits" 1.5.0 "C1CCC(CC1)(CC(=O)O)CN" GBN InChI InChI 1.03 "InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)" GBN InChIKey InChI 1.03 UGJMXCAKCUNAIE-UHFFFAOYSA-N # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier GBN "SYSTEMATIC NAME" ACDLabs 10.04 "[1-(aminomethyl)cyclohexyl]acetic acid" GBN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[1-(aminomethyl)cyclohexyl]ethanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GBN "Create component" 2005-05-19 RCSB GBN "Modify descriptor" 2011-06-04 RCSB GBN "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id GBN _pdbx_chem_comp_synonyms.name GABAPENTIN _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##