data_EHR # _chem_comp.id EHR _chem_comp.name "2-[(2-phenylphenyl)amino]benzoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H15 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-12-24 _chem_comp.pdbx_modified_date 2020-04-10 _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 289.328 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EHR _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 6LJS _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 EHR C4 C1 C 0 1 Y N N 7.347 -8.984 -16.466 3.382 -1.818 -1.695 C4 EHR 1 EHR C14 C2 C 0 1 Y N N 2.987 -5.698 -19.888 -2.556 -0.105 -0.106 C14 EHR 2 EHR C5 C3 C 0 1 Y N N 7.491 -8.304 -15.280 4.304 -1.385 -0.756 C5 EHR 3 EHR C6 C4 C 0 1 Y N N 6.919 -7.061 -15.129 3.889 -0.679 0.353 C6 EHR 4 EHR C11 C5 C 0 1 Y N N 6.256 -7.665 -21.843 0.145 3.001 -1.187 C11 EHR 5 EHR C7 C6 C 0 1 Y N N 5.245 -6.840 -19.819 -0.240 0.721 -0.551 C7 EHR 6 EHR C8 C7 C 0 1 Y N N 4.144 -6.364 -20.550 -1.615 0.977 -0.483 C8 EHR 7 EHR C9 C8 C 0 1 Y N N 4.121 -6.597 -21.930 -2.095 2.250 -0.781 C9 EHR 8 EHR C10 C9 C 0 1 Y N N 5.165 -7.239 -22.572 -1.214 3.255 -1.126 C10 EHR 9 EHR C12 C10 C 0 1 Y N N 6.301 -7.460 -20.480 0.633 1.740 -0.904 C12 EHR 10 EHR C13 C11 C 0 1 N N N 5.584 -5.132 -15.908 2.082 0.355 1.715 C13 EHR 11 EHR N1 N1 N 0 1 N N N 5.286 -6.597 -18.426 0.251 -0.553 -0.264 N1 EHR 12 EHR C3 C12 C 0 1 Y N N 6.626 -8.435 -17.504 2.039 -1.545 -1.535 C3 EHR 13 EHR C1 C13 C 0 1 Y N N 6.188 -6.472 -16.156 2.532 -0.399 0.533 C1 EHR 14 EHR C15 C14 C 0 1 Y N N 2.638 -4.383 -20.180 -2.490 -1.343 -0.743 C15 EHR 15 EHR C16 C15 C 0 1 Y N N 1.563 -3.775 -19.549 -3.365 -2.349 -0.385 C16 EHR 16 EHR C17 C16 C 0 1 Y N N 0.811 -4.469 -18.627 -4.307 -2.129 0.604 C17 EHR 17 EHR C18 C17 C 0 1 Y N N 1.135 -5.771 -18.327 -4.377 -0.903 1.239 C18 EHR 18 EHR C19 C18 C 0 1 Y N N 2.213 -6.381 -18.952 -3.507 0.110 0.890 C19 EHR 19 EHR C2 C19 C 0 1 Y N N 6.038 -7.168 -17.382 1.602 -0.830 -0.427 C2 EHR 20 EHR O1 O1 O 0 1 N N N 6.053 -4.460 -14.985 2.987 0.885 2.561 O1 EHR 21 EHR O2 O2 O 0 1 N N N 4.620 -4.789 -16.619 0.894 0.499 1.928 O2 EHR 22 EHR H1 H1 H 0 1 N N N 7.802 -9.956 -16.585 3.718 -2.370 -2.561 H1 EHR 23 EHR H2 H2 H 0 1 N N N 8.052 -8.744 -14.469 5.353 -1.601 -0.893 H2 EHR 24 EHR H3 H3 H 0 1 N N N 7.040 -6.533 -14.195 4.612 -0.345 1.082 H3 EHR 25 EHR H4 H4 H 0 1 N N N 7.077 -8.160 -22.341 0.827 3.792 -1.463 H4 EHR 26 EHR H5 H5 H 0 1 N N N 3.269 -6.268 -22.507 -3.155 2.451 -0.738 H5 EHR 27 EHR H6 H6 H 0 1 N N N 5.126 -7.406 -23.638 -1.587 4.244 -1.348 H6 EHR 28 EHR H7 H7 H 0 1 N N N 7.165 -7.784 -19.919 1.694 1.548 -0.958 H7 EHR 29 EHR H8 H8 H 0 1 N N N 4.658 -5.880 -18.124 -0.352 -1.246 0.050 H8 EHR 30 EHR H9 H9 H 0 1 N N N 6.512 -8.988 -18.424 1.329 -1.879 -2.277 H9 EHR 31 EHR H10 H10 H 0 1 N N N 3.212 -3.828 -20.908 -1.755 -1.515 -1.516 H10 EHR 32 EHR H11 H11 H 0 1 N N N 1.314 -2.750 -19.782 -3.314 -3.308 -0.878 H11 EHR 33 EHR H12 H12 H 0 1 N N N -0.029 -3.993 -18.142 -4.990 -2.919 0.880 H12 EHR 34 EHR H13 H13 H 0 1 N N N 0.550 -6.320 -17.604 -5.115 -0.737 2.011 H13 EHR 35 EHR H14 H14 H 0 1 N N N 2.457 -7.405 -18.708 -3.560 1.065 1.390 H14 EHR 36 EHR H15 H15 H 0 1 N N N 5.566 -3.648 -14.905 2.643 1.372 3.323 H15 EHR 37 # # 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 EHR C10 C9 DOUB Y N 1 EHR C10 C11 SING Y N 2 EHR C9 C8 SING Y N 3 EHR C11 C12 DOUB Y N 4 EHR C8 C14 SING N N 5 EHR C8 C7 DOUB Y N 6 EHR C12 C7 SING Y N 7 EHR C15 C14 DOUB Y N 8 EHR C15 C16 SING Y N 9 EHR C14 C19 SING Y N 10 EHR C7 N1 SING N N 11 EHR C16 C17 DOUB Y N 12 EHR C19 C18 DOUB Y N 13 EHR C17 C18 SING Y N 14 EHR N1 C2 SING N N 15 EHR C3 C2 DOUB Y N 16 EHR C3 C4 SING Y N 17 EHR C2 C1 SING Y N 18 EHR O2 C13 DOUB N N 19 EHR C4 C5 DOUB Y N 20 EHR C1 C13 SING N N 21 EHR C1 C6 DOUB Y N 22 EHR C13 O1 SING N N 23 EHR C5 C6 SING Y N 24 EHR C4 H1 SING N N 25 EHR C5 H2 SING N N 26 EHR C6 H3 SING N N 27 EHR C11 H4 SING N N 28 EHR C9 H5 SING N N 29 EHR C10 H6 SING N N 30 EHR C12 H7 SING N N 31 EHR N1 H8 SING N N 32 EHR C3 H9 SING N N 33 EHR C15 H10 SING N N 34 EHR C16 H11 SING N N 35 EHR C17 H12 SING N N 36 EHR C18 H13 SING N N 37 EHR C19 H14 SING N N 38 EHR O1 H15 SING N N 39 # # 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 EHR InChI InChI 1.03 "InChI=1S/C19H15NO2/c21-19(22)16-11-5-7-13-18(16)20-17-12-6-4-10-15(17)14-8-2-1-3-9-14/h1-13,20H,(H,21,22)" EHR InChIKey InChI 1.03 YKXRPQKGOAZEFQ-UHFFFAOYSA-N EHR SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccccc1Nc2ccccc2c3ccccc3" EHR SMILES CACTVS 3.385 "OC(=O)c1ccccc1Nc2ccccc2c3ccccc3" EHR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccccc2Nc3ccccc3C(=O)O" EHR SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccccc2Nc3ccccc3C(=O)O" # _pdbx_chem_comp_identifier.comp_id EHR _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-[(2-phenylphenyl)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 EHR "Create component" 2019-12-24 PDBJ EHR "Initial release" 2020-04-15 RCSB ##