data_6EQ # _chem_comp.id 6EQ _chem_comp.name ;4-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}-2-hydroxybenzoic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H16 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-23 _chem_comp.pdbx_modified_date 2016-08-12 _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 348.352 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6EQ _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 5IWC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6EQ CAO C1 C 0 1 Y N N 9.193 -3.973 -8.193 2.345 0.099 -0.446 CAO 6EQ 1 6EQ CAW C2 C 0 1 Y N N 9.284 -2.575 -8.027 3.433 0.910 -0.172 CAW 6EQ 2 6EQ OAD O1 O 0 1 N N N 9.934 -2.000 -6.957 3.289 2.259 -0.150 OAD 6EQ 3 6EQ CAZ C3 C 0 1 Y N N 8.676 -1.693 -8.930 4.685 0.329 0.082 CAZ 6EQ 4 6EQ CAS C4 C 0 1 N N N 8.748 -0.283 -8.780 5.849 1.181 0.374 CAS 6EQ 5 6EQ OAC O2 O 0 1 N N N 8.330 0.489 -9.676 5.727 2.390 0.396 OAC 6EQ 6 6EQ OAA O3 O 0 1 N N N 9.313 0.232 -7.781 7.050 0.620 0.617 OAA 6EQ 7 6EQ CAN C5 C 0 1 Y N N 7.983 -2.270 -10.004 4.823 -1.063 0.056 CAN 6EQ 8 6EQ CAM C6 C 0 1 Y N N 7.904 -3.657 -10.169 3.743 -1.853 -0.215 CAM 6EQ 9 6EQ CAV C7 C 0 1 Y N N 8.479 -4.565 -9.272 2.497 -1.281 -0.461 CAV 6EQ 10 6EQ NAR N1 N 0 1 N N N 8.382 -5.910 -9.608 1.401 -2.097 -0.737 NAR 6EQ 11 6EQ CAT C8 C 0 1 N N N 8.743 -6.993 -8.825 0.176 -1.755 -0.290 CAT 6EQ 12 6EQ OAB O4 O 0 1 N N N 9.042 -6.900 -7.633 0.012 -0.694 0.281 OAB 6EQ 13 6EQ NAQ N2 N 0 1 N N N 8.618 -8.210 -9.441 -0.866 -2.589 -0.475 NAQ 6EQ 14 6EQ CAU C9 C 0 1 Y N N 8.903 -9.467 -8.920 -2.156 -2.189 -0.108 CAU 6EQ 15 6EQ CAP C10 C 0 1 Y N N 9.262 -10.471 -9.849 -2.529 -0.858 -0.223 CAP 6EQ 16 6EQ CAI C11 C 0 1 Y N N 8.868 -9.862 -7.596 -3.066 -3.126 0.366 CAI 6EQ 17 6EQ CAH C12 C 0 1 Y N N 9.178 -11.202 -7.268 -4.341 -2.735 0.729 CAH 6EQ 18 6EQ CAL C13 C 0 1 Y N N 9.532 -12.172 -8.216 -4.717 -1.411 0.624 CAL 6EQ 19 6EQ CAY C14 C 0 1 Y N N 9.589 -11.811 -9.560 -3.813 -0.465 0.144 CAY 6EQ 20 6EQ CAX C15 C 0 1 Y N N 9.955 -12.728 -10.584 -4.218 0.957 0.023 CAX 6EQ 21 6EQ CAJ C16 C 0 1 Y N N 9.578 -12.553 -11.938 -3.317 1.903 -0.462 CAJ 6EQ 22 6EQ CAF C17 C 0 1 Y N N 9.936 -13.425 -12.982 -3.701 3.223 -0.577 CAF 6EQ 23 6EQ CAE C18 C 0 1 Y N N 10.694 -14.539 -12.699 -4.978 3.609 -0.212 CAE 6EQ 24 6EQ CAG C19 C 0 1 Y N N 11.072 -14.745 -11.361 -5.877 2.675 0.271 CAG 6EQ 25 6EQ CAK C20 C 0 1 Y N N 10.733 -13.860 -10.322 -5.503 1.352 0.390 CAK 6EQ 26 6EQ H1 H1 H 0 1 N N N 9.682 -4.616 -7.476 1.378 0.539 -0.642 H1 6EQ 27 6EQ H2 H2 H 0 1 N N N 10.308 -2.681 -6.410 3.057 2.615 0.719 H2 6EQ 28 6EQ H3 H3 H 0 1 N N N 9.330 1.177 -7.878 7.785 1.220 0.804 H3 6EQ 29 6EQ H4 H4 H 0 1 N N N 7.497 -1.627 -10.723 5.785 -1.514 0.251 H4 6EQ 30 6EQ H5 H5 H 0 1 N N N 7.375 -4.045 -11.027 3.854 -2.927 -0.234 H5 6EQ 31 6EQ H6 H6 H 0 1 N N N 8.011 -6.118 -10.513 1.519 -2.911 -1.251 H6 6EQ 32 6EQ H7 H7 H 0 1 N N N 8.280 -8.192 -10.382 -0.723 -3.466 -0.863 H7 6EQ 33 6EQ H8 H8 H 0 1 N N N 9.288 -10.180 -10.889 -1.825 -0.129 -0.595 H8 6EQ 34 6EQ H9 H9 H 0 1 N N N 8.607 -9.156 -6.822 -2.776 -4.163 0.451 H9 6EQ 35 6EQ H10 H10 H 0 1 N N N 9.140 -11.494 -6.229 -5.044 -3.467 1.097 H10 6EQ 36 6EQ H11 H11 H 0 1 N N N 9.757 -13.183 -7.909 -5.714 -1.109 0.908 H11 6EQ 37 6EQ H12 H12 H 0 1 N N N 8.975 -11.692 -12.186 -2.320 1.602 -0.747 H12 6EQ 38 6EQ H13 H13 H 0 1 N N N 9.620 -13.223 -13.995 -3.004 3.957 -0.954 H13 6EQ 39 6EQ H14 H14 H 0 1 N N N 10.987 -15.229 -13.476 -5.274 4.644 -0.303 H14 6EQ 40 6EQ H15 H15 H 0 1 N N N 11.650 -15.625 -11.119 -6.873 2.982 0.555 H15 6EQ 41 6EQ H16 H16 H 0 1 N N N 11.075 -14.056 -9.317 -6.207 0.622 0.763 H16 6EQ 42 # 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 6EQ CAF CAE DOUB Y N 1 6EQ CAF CAJ SING Y N 2 6EQ CAE CAG SING Y N 3 6EQ CAJ CAX DOUB Y N 4 6EQ CAG CAK DOUB Y N 5 6EQ CAX CAK SING Y N 6 6EQ CAX CAY SING N N 7 6EQ CAM CAN DOUB Y N 8 6EQ CAM CAV SING Y N 9 6EQ CAN CAZ SING Y N 10 6EQ CAP CAY DOUB Y N 11 6EQ CAP CAU SING Y N 12 6EQ OAC CAS DOUB N N 13 6EQ NAR CAV SING N N 14 6EQ NAR CAT SING N N 15 6EQ CAY CAL SING Y N 16 6EQ NAQ CAU SING N N 17 6EQ NAQ CAT SING N N 18 6EQ CAV CAO DOUB Y N 19 6EQ CAZ CAS SING N N 20 6EQ CAZ CAW DOUB Y N 21 6EQ CAU CAI DOUB Y N 22 6EQ CAT OAB DOUB N N 23 6EQ CAS OAA SING N N 24 6EQ CAL CAH DOUB Y N 25 6EQ CAO CAW SING Y N 26 6EQ CAW OAD SING N N 27 6EQ CAI CAH SING Y N 28 6EQ CAO H1 SING N N 29 6EQ OAD H2 SING N N 30 6EQ OAA H3 SING N N 31 6EQ CAN H4 SING N N 32 6EQ CAM H5 SING N N 33 6EQ NAR H6 SING N N 34 6EQ NAQ H7 SING N N 35 6EQ CAP H8 SING N N 36 6EQ CAI H9 SING N N 37 6EQ CAH H10 SING N N 38 6EQ CAL H11 SING N N 39 6EQ CAJ H12 SING N N 40 6EQ CAF H13 SING N N 41 6EQ CAE H14 SING N N 42 6EQ CAG H15 SING N N 43 6EQ CAK H16 SING N N 44 # 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 6EQ SMILES ACDLabs 12.01 "c1c(O)c(C(O)=O)ccc1NC(=O)Nc2cccc(c2)c3ccccc3" 6EQ InChI InChI 1.03 "InChI=1S/C20H16N2O4/c23-18-12-16(9-10-17(18)19(24)25)22-20(26)21-15-8-4-7-14(11-15)13-5-2-1-3-6-13/h1-12,23H,(H,24,25)(H2,21,22,26)" 6EQ InChIKey InChI 1.03 FJUJZHPFSHEAMU-UHFFFAOYSA-N 6EQ SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(NC(=O)Nc2cccc(c2)c3ccccc3)cc1O" 6EQ SMILES CACTVS 3.385 "OC(=O)c1ccc(NC(=O)Nc2cccc(c2)c3ccccc3)cc1O" 6EQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)c2cccc(c2)NC(=O)Nc3ccc(c(c3)O)C(=O)O" 6EQ SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)c2cccc(c2)NC(=O)Nc3ccc(c(c3)O)C(=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 6EQ "SYSTEMATIC NAME" ACDLabs 12.01 ;4-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}-2-hydroxybenzoic acid ; 6EQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-oxidanyl-4-[(3-phenylphenyl)carbamoylamino]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 6EQ "Create component" 2016-03-23 EBI 6EQ "Initial release" 2016-08-17 RCSB #