data_BNY # _chem_comp.id BNY _chem_comp.name "2-[(2-methyl-3-nitrophenyl)amino]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-17 _chem_comp.pdbx_modified_date 2018-03-16 _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 272.256 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BNY _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 6AP7 _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 BNY O1 O1 O 0 1 N N N -12.423 -45.336 -31.655 -0.945 -1.912 0.532 O1 BNY 1 BNY C2 C1 C 0 1 Y N N -13.646 -39.929 -32.145 0.407 0.419 0.082 C2 BNY 2 BNY C4 C2 C 0 1 Y N N -15.461 -41.964 -33.462 -2.525 1.957 0.569 C4 BNY 3 BNY C5 C3 C 0 1 Y N N -16.094 -42.974 -34.114 -3.821 2.119 0.125 C5 BNY 4 BNY C6 C4 C 0 1 Y N N -15.727 -44.285 -33.979 -4.549 1.031 -0.329 C6 BNY 5 BNY C7 C5 C 0 1 Y N N -14.604 -44.585 -33.199 -3.987 -0.227 -0.342 C7 BNY 6 BNY C11 C6 C 0 1 Y N N -14.307 -37.843 -33.210 1.167 0.339 -2.192 C11 BNY 7 BNY C13 C7 C 0 1 Y N N -13.526 -37.833 -30.914 2.743 0.156 -0.395 C13 BNY 8 BNY O3 O2 O 0 1 N N N -12.235 -37.351 -28.890 4.375 -0.677 1.061 O3 BNY 9 BNY N1 N1 N 0 1 N N N -13.239 -37.026 -29.781 4.138 -0.005 0.073 N1 BNY 10 BNY O2 O3 O 0 1 N N N -13.915 -35.846 -29.548 5.049 0.534 -0.529 O2 BNY 11 BNY C1 C8 C 0 1 Y N N -13.373 -39.227 -30.945 1.716 0.267 0.522 C1 BNY 12 BNY C C9 C 0 1 N N N -12.855 -40.051 -29.764 2.015 0.226 1.998 C BNY 13 BNY C12 C10 C 0 1 Y N N -14.000 -37.157 -32.035 2.470 0.194 -1.750 C12 BNY 14 BNY C10 C11 C 0 1 Y N N -14.136 -39.225 -33.244 0.136 0.451 -1.281 C10 BNY 15 BNY N N2 N 0 1 N N N -13.567 -41.290 -32.103 -0.634 0.532 1.006 N BNY 16 BNY C3 C12 C 0 1 Y N N -14.307 -42.244 -32.702 -1.940 0.697 0.564 C3 BNY 17 BNY C8 C13 C 0 1 Y N N -13.892 -43.583 -32.560 -2.675 -0.408 0.105 C8 BNY 18 BNY C9 C14 C 0 1 N N N -12.711 -44.052 -31.717 -2.068 -1.750 0.095 C9 BNY 19 BNY O O4 O 0 1 N N N -12.082 -43.187 -31.126 -2.757 -2.798 -0.398 O BNY 20 BNY H1 H1 H 0 1 N N N -15.839 -40.954 -33.525 -1.963 2.811 0.917 H1 BNY 21 BNY H2 H2 H 0 1 N N N -16.921 -42.732 -34.765 -4.272 3.101 0.131 H2 BNY 22 BNY H3 H3 H 0 1 N N N -16.290 -45.070 -34.463 -5.563 1.169 -0.674 H3 BNY 23 BNY H4 H4 H 0 1 N N N -14.288 -45.612 -33.094 -4.559 -1.071 -0.696 H4 BNY 24 BNY H5 H5 H 0 1 N N N -14.671 -37.312 -34.078 0.957 0.369 -3.251 H5 BNY 25 BNY H6 H6 H 0 1 N N N -11.757 -40.108 -29.809 2.057 -0.812 2.332 H6 BNY 26 BNY H7 H7 H 0 1 N N N -13.158 -39.572 -28.822 2.974 0.707 2.188 H7 BNY 27 BNY H8 H8 H 0 1 N N N -13.277 -41.066 -29.812 1.231 0.751 2.543 H8 BNY 28 BNY H9 H9 H 0 1 N N N -14.132 -36.086 -31.994 3.275 0.111 -2.465 H9 BNY 29 BNY H10 H10 H 0 1 N N N -14.389 -39.765 -34.144 -0.881 0.564 -1.626 H10 BNY 30 BNY H11 H11 H 0 1 N N N -12.830 -41.642 -31.526 -0.444 0.495 1.957 H11 BNY 31 BNY H12 H12 H 0 1 N N N -11.376 -43.589 -30.633 -2.316 -3.659 -0.384 H12 BNY 32 # 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 BNY C5 C6 DOUB Y N 1 BNY C5 C4 SING Y N 2 BNY C6 C7 SING Y N 3 BNY C4 C3 DOUB Y N 4 BNY C10 C11 DOUB Y N 5 BNY C10 C2 SING Y N 6 BNY C11 C12 SING Y N 7 BNY C7 C8 DOUB Y N 8 BNY C3 C8 SING Y N 9 BNY C3 N SING N N 10 BNY C8 C9 SING N N 11 BNY C2 N SING N N 12 BNY C2 C1 DOUB Y N 13 BNY C12 C13 DOUB Y N 14 BNY C9 O1 DOUB N N 15 BNY C9 O SING N N 16 BNY C1 C13 SING Y N 17 BNY C1 C SING N N 18 BNY C13 N1 SING N N 19 BNY N1 O2 DOUB N N 20 BNY N1 O3 DOUB N N 21 BNY C4 H1 SING N N 22 BNY C5 H2 SING N N 23 BNY C6 H3 SING N N 24 BNY C7 H4 SING N N 25 BNY C11 H5 SING N N 26 BNY C H6 SING N N 27 BNY C H7 SING N N 28 BNY C H8 SING N N 29 BNY C12 H9 SING N N 30 BNY C10 H10 SING N N 31 BNY N H11 SING N N 32 BNY O H12 SING N N 33 # 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 BNY SMILES ACDLabs 12.01 "O=C(c2ccccc2Nc1c(c(N(=O)=O)ccc1)C)O" BNY InChI InChI 1.03 "InChI=1S/C14H12N2O4/c1-9-11(7-4-8-13(9)16(19)20)15-12-6-3-2-5-10(12)14(17)18/h2-8,15H,1H3,(H,17,18)" BNY InChIKey InChI 1.03 HDSHJLYBOCCRCF-UHFFFAOYSA-N BNY SMILES_CANONICAL CACTVS 3.385 "Cc1c(Nc2ccccc2C(O)=O)cccc1[N](=O)=O" BNY SMILES CACTVS 3.385 "Cc1c(Nc2ccccc2C(O)=O)cccc1[N](=O)=O" BNY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(cccc1N(=O)=O)Nc2ccccc2C(=O)O" BNY SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(cccc1N(=O)=O)Nc2ccccc2C(=O)O" # 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 BNY "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(2-methyl-3-nitrophenyl)amino]benzoic acid" BNY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(2-methyl-3-nitro-phenyl)amino]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 BNY "Create component" 2017-08-17 RCSB BNY "Initial release" 2018-03-21 RCSB #