data_VBC # _chem_comp.id VBC _chem_comp.name "3-(4-aminophenyl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 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 2017-07-27 _chem_comp.pdbx_modified_date 2018-01-05 _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 213.232 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VBC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5QAJ _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 VBC N N1 N 0 1 N N N 9.358 -25.695 3.811 5.331 -0.831 -0.001 N VBC 1 VBC C C1 C 0 1 Y N N 8.851 -24.585 4.450 3.984 -0.466 -0.001 C VBC 2 VBC O O1 O 0 1 N N N 5.885 -17.109 4.779 -3.206 -2.172 -0.002 O VBC 3 VBC C1 C2 C 0 1 Y N N 9.697 -23.582 4.926 2.999 -1.447 0.004 C1 VBC 4 VBC C10 C3 C 0 1 Y N N 6.718 -21.126 7.654 -0.481 1.994 0.001 C10 VBC 5 VBC C11 C4 C 0 1 Y N N 6.970 -23.303 5.257 2.298 1.241 -0.001 C11 VBC 6 VBC C12 C5 C 0 1 Y N N 7.475 -24.427 4.630 3.628 0.878 -0.001 C12 VBC 7 VBC C2 C6 C 0 1 Y N N 9.183 -22.462 5.551 1.667 -1.089 0.004 C2 VBC 8 VBC C3 C7 C 0 1 Y N N 7.811 -22.297 5.726 1.309 0.258 -0.002 C3 VBC 9 VBC C4 C8 C 0 1 Y N N 7.263 -21.079 6.371 -0.123 0.646 -0.001 C4 VBC 10 VBC C5 C9 C 0 1 Y N N 7.286 -19.854 5.702 -1.110 -0.334 -0.002 C5 VBC 11 VBC C6 C10 C 0 1 Y N N 6.778 -18.703 6.297 -2.454 0.038 -0.001 C6 VBC 12 VBC C7 C11 C 0 1 N N N 6.833 -17.388 5.560 -3.509 -0.996 -0.001 C7 VBC 13 VBC C8 C12 C 0 1 Y N N 6.240 -18.777 7.576 -2.799 1.392 0.001 C8 VBC 14 VBC C9 C13 C 0 1 Y N N 6.212 -19.984 8.250 -1.814 2.358 0.002 C9 VBC 15 VBC O1 O2 O 0 1 N N N 7.830 -16.654 5.765 -4.806 -0.634 0.001 O1 VBC 16 VBC H1 H1 H 0 1 N N N 10.356 -25.634 3.776 6.018 -0.147 -0.001 H1 VBC 17 VBC H H2 H 0 1 N N N 9.092 -26.518 4.312 5.579 -1.768 0.003 H VBC 18 VBC H2 H3 H 0 1 N N N 10.765 -23.682 4.804 3.276 -2.491 0.009 H2 VBC 19 VBC H7 H4 H 0 1 N N N 6.691 -22.064 8.188 0.285 2.755 0.005 H7 VBC 20 VBC H8 H5 H 0 1 N N N 5.902 -23.203 5.386 2.023 2.285 -0.005 H8 VBC 21 VBC H9 H6 H 0 1 N N N 6.799 -25.191 4.276 4.395 1.639 -0.001 H9 VBC 22 VBC H3 H7 H 0 1 N N N 9.858 -21.700 5.911 0.902 -1.851 0.007 H3 VBC 23 VBC H4 H8 H 0 1 N N N 7.704 -19.799 4.708 -0.837 -1.379 -0.004 H4 VBC 24 VBC H5 H9 H 0 1 N N N 5.843 -17.889 8.045 -3.840 1.683 0.002 H5 VBC 25 VBC H6 H10 H 0 1 N N N 5.794 -20.036 9.244 -2.086 3.403 0.007 H6 VBC 26 VBC H10 H11 H 0 1 N N N 7.755 -15.864 5.243 -5.461 -1.346 0.000 H10 VBC 27 # 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 VBC N C SING N N 1 VBC C C12 DOUB Y N 2 VBC C C1 SING Y N 3 VBC C12 C11 SING Y N 4 VBC O C7 DOUB N N 5 VBC C1 C2 DOUB Y N 6 VBC C11 C3 DOUB Y N 7 VBC C2 C3 SING Y N 8 VBC C7 O1 SING N N 9 VBC C7 C6 SING N N 10 VBC C5 C6 DOUB Y N 11 VBC C5 C4 SING Y N 12 VBC C3 C4 SING N N 13 VBC C6 C8 SING Y N 14 VBC C4 C10 DOUB Y N 15 VBC C8 C9 DOUB Y N 16 VBC C10 C9 SING Y N 17 VBC N H1 SING N N 18 VBC N H SING N N 19 VBC C1 H2 SING N N 20 VBC C10 H7 SING N N 21 VBC C11 H8 SING N N 22 VBC C12 H9 SING N N 23 VBC C2 H3 SING N N 24 VBC C5 H4 SING N N 25 VBC C8 H5 SING N N 26 VBC C9 H6 SING N N 27 VBC O1 H10 SING N N 28 # 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 VBC InChI InChI 1.03 "InChI=1S/C13H11NO2/c14-12-6-4-9(5-7-12)10-2-1-3-11(8-10)13(15)16/h1-8H,14H2,(H,15,16)" VBC InChIKey InChI 1.03 AZMVFOPKHNNXDO-UHFFFAOYSA-N VBC SMILES_CANONICAL CACTVS 3.385 "Nc1ccc(cc1)c2cccc(c2)C(O)=O" VBC SMILES CACTVS 3.385 "Nc1ccc(cc1)c2cccc(c2)C(O)=O" VBC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)O)c2ccc(cc2)N" VBC SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)O)c2ccc(cc2)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 VBC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(4-aminophenyl)benzoic 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 VBC "Create component" 2017-07-27 RCSB VBC "Initial release" 2018-01-10 RCSB #