data_GBC # _chem_comp.id GBC _chem_comp.name GABACULINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 141.168 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GBC _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 1GBN _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 GBC C1 C1 C 0 1 N N N 18.383 6.883 -3.001 -0.095 -0.039 0.532 C1 GBC 1 GBC C2 C2 C 0 1 N N N 17.998 7.212 -1.698 0.824 -0.248 -0.383 C2 GBC 2 GBC C3 C3 C 0 1 N N R 18.868 6.970 -0.637 0.537 -0.335 -1.854 C3 GBC 3 GBC C4 C4 C 0 1 N N N 20.092 6.390 -0.872 -0.835 0.266 -2.156 C4 GBC 4 GBC C5 C5 C 0 1 N N N 20.482 6.072 -2.168 -1.858 -0.345 -1.191 C5 GBC 5 GBC C6 C6 C 0 1 N N N 19.630 6.323 -3.232 -1.551 0.153 0.221 C6 GBC 6 GBC C7 C7 C 0 1 N N N 17.513 7.271 -4.179 0.325 0.011 1.939 C7 GBC 7 GBC N3 N3 N 0 1 N N N 18.498 7.333 0.755 1.567 0.404 -2.595 N3 GBC 8 GBC O1 O1 O 0 1 N N N 17.197 8.476 -4.326 1.495 -0.140 2.229 O1 GBC 9 GBC O2 O2 O 0 1 N N N 17.326 6.443 -5.098 -0.587 0.225 2.908 O2 GBC 10 GBC H2 H2 H 0 1 N N N 17.009 7.661 -1.507 1.847 -0.368 -0.058 H2 GBC 11 GBC H3 H3 H 0 1 N N N 17.818 7.208 -0.928 0.550 -1.380 -2.163 H3 GBC 12 GBC H41 1H4 H 0 1 N N N 20.878 7.036 -0.418 -0.801 1.347 -2.017 H41 GBC 13 GBC H42 2H4 H 0 1 N N N 20.169 5.469 -0.247 -1.118 0.036 -3.184 H42 GBC 14 GBC H51 1H5 H 0 1 N N N 21.458 6.569 -2.373 -2.863 -0.035 -1.478 H51 GBC 15 GBC H52 2H5 H 0 1 N N N 20.770 4.995 -2.194 -1.785 -1.432 -1.221 H52 GBC 16 GBC H61 1H6 H 0 1 N N N 19.491 5.376 -3.804 -1.799 1.212 0.293 H61 GBC 17 GBC H62 2H6 H 0 1 N N N 20.169 6.955 -3.975 -2.151 -0.406 0.940 H62 GBC 18 GBC HN31 1HN3 H 0 0 N N N 19.134 7.155 1.531 2.452 -0.026 -2.371 HN31 GBC 19 GBC HN32 2HN3 H 0 0 N N N 17.604 6.890 0.970 1.400 0.230 -3.575 HN32 GBC 20 GBC HO2 HO2 H 0 1 N N N 16.780 6.686 -5.836 -0.310 0.258 3.834 HO2 GBC 21 # 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 GBC C1 C2 DOUB N N 1 GBC C1 C6 SING N N 2 GBC C1 C7 SING N N 3 GBC C2 C3 SING N N 4 GBC C2 H2 SING N N 5 GBC C3 C4 SING N N 6 GBC C3 N3 SING N N 7 GBC C3 H3 SING N N 8 GBC C4 C5 SING N N 9 GBC C4 H41 SING N N 10 GBC C4 H42 SING N N 11 GBC C5 C6 SING N N 12 GBC C5 H51 SING N N 13 GBC C5 H52 SING N N 14 GBC C6 H61 SING N N 15 GBC C6 H62 SING N N 16 GBC C7 O1 DOUB N N 17 GBC C7 O2 SING N N 18 GBC N3 HN31 SING N N 19 GBC N3 HN32 SING N N 20 GBC O2 HO2 SING N N 21 # 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 GBC SMILES ACDLabs 10.04 "O=C(O)C1=CC(N)CCC1" GBC SMILES_CANONICAL CACTVS 3.341 "N[C@@H]1CCCC(=C1)C(O)=O" GBC SMILES CACTVS 3.341 "N[CH]1CCCC(=C1)C(O)=O" GBC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CC(C=C(C1)C(=O)O)N" GBC SMILES "OpenEye OEToolkits" 1.5.0 "C1CC(C=C(C1)C(=O)O)N" GBC InChI InChI 1.03 "InChI=1S/C7H11NO2/c8-6-3-1-2-5(4-6)7(9)10/h4,6H,1-3,8H2,(H,9,10)/t6-/m1/s1" GBC InChIKey InChI 1.03 ZCGFCFMGAXXBTD-ZCFIWIBFSA-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 GBC "SYSTEMATIC NAME" ACDLabs 10.04 "(3R)-3-aminocyclohex-1-ene-1-carboxylic acid" GBC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-aminocyclohexene-1-carboxylic 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 GBC "Create component" 1999-07-08 RCSB GBC "Modify descriptor" 2011-06-04 RCSB #