data_GAB # _chem_comp.id GAB _chem_comp.name "3-AMINOBENZOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H7 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms GABACULINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 137.136 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GAB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye OEToolkits" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3GSB _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 GAB "C1'" "C1'" C 0 1 N N N 9.980 26.035 -31.264 -0.320 0.000 -1.930 "C1'" GAB 1 GAB "O1'" "O1'" O 0 1 N N N 9.549 27.206 -31.304 -1.502 0.000 -2.210 "O1'" GAB 2 GAB "O2'" "O2'" O 0 1 N N N 10.791 25.980 -30.211 0.603 0.000 -2.911 "O2'" GAB 3 GAB C1 C1 C 0 1 Y N N 9.673 24.885 -32.107 0.104 0.000 -0.515 C1 GAB 4 GAB C2 C2 C 0 1 Y N N 8.649 25.021 -33.226 -0.850 -0.004 0.501 C2 GAB 5 GAB C3 C3 C 0 1 Y N N 8.605 23.883 -34.170 -0.444 0.000 1.827 C3 GAB 6 GAB C4 C4 C 0 1 Y N N 9.330 22.677 -33.914 0.910 0.000 2.138 C4 GAB 7 GAB C5 C5 C 0 1 Y N N 10.081 22.564 -32.777 1.856 -0.000 1.131 C5 GAB 8 GAB C6 C6 C 0 1 Y N N 10.271 23.686 -31.867 1.462 0.000 -0.191 C6 GAB 9 GAB N3 N3 N 0 1 N N N 7.811 23.980 -35.231 -1.396 0.001 2.849 N3 GAB 10 GAB "HO2'" "'HO2" H 0 0 N N N 10.819 26.830 -29.787 0.325 0.000 -3.837 "HO2'" GAB 11 GAB H2 H2 H 0 1 N N N 8.004 25.882 -33.323 -1.902 -0.004 0.257 H2 GAB 12 GAB H4 H4 H 0 1 N N N 9.284 21.858 -34.617 1.225 0.000 3.172 H4 GAB 13 GAB H5 H5 H 0 1 N N N 10.546 21.617 -32.547 2.907 0.000 1.379 H5 GAB 14 GAB H6 H6 H 0 1 N N N 10.893 23.565 -30.993 2.204 0.000 -0.976 H6 GAB 15 GAB HN31 1HN3 H 0 0 N N N 6.857 24.004 -34.933 -1.112 0.000 3.777 HN31 GAB 16 GAB HN32 2HN3 H 0 0 N N N 8.025 24.819 -35.732 -2.341 0.005 2.632 HN32 GAB 17 # # 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 GAB "C1'" "O1'" DOUB N N 1 GAB "C1'" "O2'" SING N N 2 GAB "C1'" C1 SING N N 3 GAB "O2'" "HO2'" SING N N 4 GAB C1 C2 SING Y N 5 GAB C1 C6 DOUB Y N 6 GAB C2 C3 DOUB Y N 7 GAB C2 H2 SING N N 8 GAB C3 C4 SING Y N 9 GAB C3 N3 SING N N 10 GAB C4 C5 DOUB Y N 11 GAB C4 H4 SING N N 12 GAB C5 C6 SING Y N 13 GAB C5 H5 SING N N 14 GAB C6 H6 SING N N 15 GAB N3 HN31 SING N N 16 GAB N3 HN32 SING N N 17 # # 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 GAB SMILES ACDLabs 10.04 "O=C(O)c1cc(N)ccc1" GAB SMILES_CANONICAL CACTVS 3.341 "Nc1cccc(c1)C(O)=O" GAB SMILES CACTVS 3.341 "Nc1cccc(c1)C(O)=O" GAB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)N)C(=O)O" GAB SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)N)C(=O)O" GAB InChI InChI 1.03 "InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)" GAB InChIKey InChI 1.03 XFDUHJPVQKIXHO-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 GAB "SYSTEMATIC NAME" ACDLabs 10.04 "3-aminobenzoic acid" GAB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-aminobenzoic 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 GAB "Create component" 1999-07-08 RCSB GAB "Modify descriptor" 2011-06-04 RCSB GAB "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id GAB _pdbx_chem_comp_synonyms.name GABACULINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##