data_68W # _chem_comp.id 68W _chem_comp.name ;3-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}benzoic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H16 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-18 _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 332.353 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 68W _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 5I7R _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 68W OAA O1 O 0 1 N N N 6.898 -2.338 6.735 4.426 2.493 -1.061 OAA 68W 1 68W CAS C1 C 0 1 N N N 6.408 -1.175 6.787 5.298 1.704 -0.757 CAS 68W 2 68W OAC O2 O 0 1 N N N 5.387 -1.026 7.487 6.588 2.094 -0.751 OAC 68W 3 68W CAW C2 C 0 1 Y N N 7.023 -0.113 6.081 4.943 0.318 -0.388 CAW 68W 4 68W CAO C3 C 0 1 Y N N 6.873 1.211 6.461 3.608 -0.087 -0.388 CAO 68W 5 68W CAK C4 C 0 1 Y N N 7.906 -0.401 5.031 5.944 -0.593 -0.044 CAK 68W 6 68W CAG C5 C 0 1 Y N N 8.573 0.647 4.349 5.610 -1.889 0.294 CAG 68W 7 68W CAI C6 C 0 1 Y N N 8.402 1.965 4.732 4.287 -2.289 0.294 CAI 68W 8 68W CAU C7 C 0 1 Y N N 7.501 2.292 5.775 3.283 -1.389 -0.041 CAU 68W 9 68W NAQ N1 N 0 1 N N N 7.341 3.539 6.307 1.945 -1.799 -0.039 NAQ 68W 10 68W CAT C8 C 0 1 N N N 7.749 4.723 5.740 0.977 -0.941 0.338 CAT 68W 11 68W OAB O3 O 0 1 N N N 8.105 4.814 4.568 1.256 0.214 0.596 OAB 68W 12 68W NAR N2 N 0 1 N N N 7.542 5.802 6.526 -0.299 -1.363 0.430 NAR 68W 13 68W CAV C9 C 0 1 Y N N 7.813 7.108 6.175 -1.318 -0.451 0.728 CAV 68W 14 68W CAP C10 C 0 1 Y N N 8.282 7.977 7.170 -2.573 -0.603 0.159 CAP 68W 15 68W CAJ C11 C 0 1 Y N N 7.583 7.637 4.894 -1.074 0.605 1.599 CAJ 68W 16 68W CAH C12 C 0 1 Y N N 7.845 8.984 4.636 -2.077 1.507 1.895 CAH 68W 17 68W CAN C13 C 0 1 Y N N 8.294 9.847 5.635 -3.328 1.366 1.328 CAN 68W 18 68W CAY C14 C 0 1 Y N N 8.550 9.339 6.922 -3.584 0.308 0.458 CAY 68W 19 68W CAX C15 C 0 1 Y N N 9.061 10.185 7.934 -4.927 0.154 -0.153 CAX 68W 20 68W CAL C16 C 0 1 Y N N 8.827 9.913 9.278 -5.938 1.067 0.142 CAL 68W 21 68W CAE C17 C 0 1 Y N N 9.291 10.739 10.298 -7.186 0.920 -0.428 CAE 68W 22 68W CAD C18 C 0 1 Y N N 10.064 11.829 9.981 -7.435 -0.132 -1.291 CAD 68W 23 68W CAF C19 C 0 1 Y N N 10.367 12.108 8.651 -6.436 -1.042 -1.587 CAF 68W 24 68W CAM C20 C 0 1 Y N N 9.854 11.283 7.628 -5.182 -0.900 -1.028 CAM 68W 25 68W H1 H1 H 0 1 N N N 5.146 -1.858 7.878 6.770 3.011 -0.995 H1 68W 26 68W H2 H2 H 0 1 N N N 6.252 1.435 7.316 2.830 0.612 -0.658 H2 68W 27 68W H3 H3 H 0 1 N N N 8.079 -1.427 4.740 6.979 -0.284 -0.043 H3 68W 28 68W H4 H4 H 0 1 N N N 9.224 0.413 3.519 6.386 -2.593 0.556 H4 68W 29 68W H5 H5 H 0 1 N N N 8.957 2.747 4.235 4.032 -3.305 0.560 H5 68W 30 68W H6 H6 H 0 1 N N N 6.883 3.597 7.194 1.715 -2.702 -0.310 H6 68W 31 68W H7 H7 H 0 1 N N N 7.161 5.641 7.437 -0.512 -2.299 0.290 H7 68W 32 68W H8 H8 H 0 1 N N N 8.444 7.588 8.165 -2.766 -1.424 -0.515 H8 68W 33 68W H9 H9 H 0 1 N N N 7.203 7.001 4.108 -0.097 0.719 2.045 H9 68W 34 68W H10 H10 H 0 1 N N N 7.696 9.367 3.637 -1.883 2.325 2.572 H10 68W 35 68W H11 H11 H 0 1 N N N 8.444 10.895 5.423 -4.110 2.072 1.562 H11 68W 36 68W H12 H12 H 0 1 N N N 8.265 9.029 9.540 -5.745 1.888 0.817 H12 68W 37 68W H13 H13 H 0 1 N N N 9.046 10.525 11.328 -7.970 1.627 -0.200 H13 68W 38 68W H14 H14 H 0 1 N N N 10.438 12.471 10.765 -8.413 -0.244 -1.735 H14 68W 39 68W H15 H15 H 0 1 N N N 10.992 12.953 8.403 -6.635 -1.862 -2.261 H15 68W 40 68W H16 H16 H 0 1 N N N 10.080 11.508 6.596 -4.401 -1.607 -1.264 H16 68W 41 # 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 68W CAG CAI DOUB Y N 1 68W CAG CAK SING Y N 2 68W OAB CAT DOUB N N 3 68W CAH CAJ DOUB Y N 4 68W CAH CAN SING Y N 5 68W CAI CAU SING Y N 6 68W CAJ CAV SING Y N 7 68W CAK CAW DOUB Y N 8 68W CAN CAY DOUB Y N 9 68W CAT NAQ SING N N 10 68W CAT NAR SING N N 11 68W CAU NAQ SING N N 12 68W CAU CAO DOUB Y N 13 68W CAW CAO SING Y N 14 68W CAW CAS SING N N 15 68W CAV NAR SING N N 16 68W CAV CAP DOUB Y N 17 68W OAA CAS DOUB N N 18 68W CAS OAC SING N N 19 68W CAY CAP SING Y N 20 68W CAY CAX SING N N 21 68W CAM CAX DOUB Y N 22 68W CAM CAF SING Y N 23 68W CAX CAL SING Y N 24 68W CAF CAD DOUB Y N 25 68W CAL CAE DOUB Y N 26 68W CAD CAE SING Y N 27 68W OAC H1 SING N N 28 68W CAO H2 SING N N 29 68W CAK H3 SING N N 30 68W CAG H4 SING N N 31 68W CAI H5 SING N N 32 68W NAQ H6 SING N N 33 68W NAR H7 SING N N 34 68W CAP H8 SING N N 35 68W CAJ H9 SING N N 36 68W CAH H10 SING N N 37 68W CAN H11 SING N N 38 68W CAL H12 SING N N 39 68W CAE H13 SING N N 40 68W CAD H14 SING N N 41 68W CAF H15 SING N N 42 68W CAM H16 SING N N 43 # 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 68W SMILES ACDLabs 12.01 "O=C(O)c1cc(ccc1)NC(Nc2cc(ccc2)c3ccccc3)=O" 68W InChI InChI 1.03 "InChI=1S/C20H16N2O3/c23-19(24)16-9-5-11-18(13-16)22-20(25)21-17-10-4-8-15(12-17)14-6-2-1-3-7-14/h1-13H,(H,23,24)(H2,21,22,25)" 68W InChIKey InChI 1.03 FMMGJYWGPFRVFI-UHFFFAOYSA-N 68W SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(NC(=O)Nc2cccc(c2)c3ccccc3)c1" 68W SMILES CACTVS 3.385 "OC(=O)c1cccc(NC(=O)Nc2cccc(c2)c3ccccc3)c1" 68W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)c2cccc(c2)NC(=O)Nc3cccc(c3)C(=O)O" 68W SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)c2cccc(c2)NC(=O)Nc3cccc(c3)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 68W "SYSTEMATIC NAME" ACDLabs 12.01 ;3-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}benzoic acid ; 68W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-[(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 68W "Create component" 2016-02-18 EBI 68W "Initial release" 2016-08-17 RCSB #