data_68V # _chem_comp.id 68V _chem_comp.name "3-{[(4-bromophenyl)carbamoyl]amino}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 Br 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 335.153 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 68V _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 5I7H _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 68V OAA O1 O 0 1 N N N 0.775 34.997 0.562 -3.875 2.745 0.769 OAA 68V 1 68V CAO C1 C 0 1 N N N 0.721 34.270 1.588 -4.819 2.131 0.312 CAO 68V 2 68V OAC O2 O 0 1 N N N 1.767 34.064 2.228 -5.976 2.770 0.053 OAC 68V 3 68V CAT C2 C 0 1 Y N N -0.503 33.816 2.101 -4.694 0.686 0.033 CAT 68V 4 68V CAL C3 C 0 1 Y N N -0.601 33.394 3.441 -3.495 0.023 0.294 CAL 68V 5 68V CAG C4 C 0 1 Y N N -1.644 33.823 1.296 -5.779 -0.023 -0.488 CAG 68V 6 68V CAE C5 C 0 1 Y N N -2.852 33.397 1.834 -5.660 -1.373 -0.747 CAE 68V 7 68V CAF C6 C 0 1 Y N N -2.936 32.976 3.167 -4.470 -2.029 -0.493 CAF 68V 8 68V CAS C7 C 0 1 Y N N -1.809 32.956 4.000 -3.386 -1.334 0.031 CAS 68V 9 68V NAN N1 N 0 1 N N N -1.799 32.599 5.310 -2.185 -2.003 0.291 NAN 68V 10 68V CAP C8 C 0 1 N N N -2.892 32.221 6.059 -1.008 -1.373 0.107 CAP 68V 11 68V OAB O3 O 0 1 N N N -4.007 32.024 5.584 -0.991 -0.197 -0.204 OAB 68V 12 68V NAM N2 N 0 1 N N N -2.616 31.962 7.367 0.149 -2.045 0.268 NAM 68V 13 68V CAR C9 C 0 1 Y N N -3.539 31.617 8.263 1.370 -1.368 0.173 CAR 68V 14 68V CAJ C10 C 0 1 Y N N -3.495 32.266 9.495 2.438 -1.743 0.978 CAJ 68V 15 68V CAH C11 C 0 1 Y N N -4.425 31.978 10.488 3.642 -1.074 0.881 CAH 68V 16 68V CAQ C12 C 0 1 Y N N -5.417 31.026 10.244 3.785 -0.031 -0.016 CAQ 68V 17 68V BR BR1 BR 0 0 N N N -6.753 30.583 11.594 5.436 0.883 -0.146 BR 68V 18 68V CAI C13 C 0 1 Y N N -5.453 30.372 9.020 2.723 0.345 -0.820 CAI 68V 19 68V CAK C14 C 0 1 Y N N -4.519 30.657 8.041 1.518 -0.324 -0.731 CAK 68V 20 68V H1 H1 H 0 1 N N N 2.489 34.520 1.811 -6.008 3.717 0.248 H1 68V 21 68V H2 H2 H 0 1 N N N 0.285 33.408 4.059 -2.654 0.565 0.701 H2 68V 22 68V H3 H3 H 0 1 N N N -1.588 34.155 0.270 -6.711 0.485 -0.688 H3 68V 23 68V H4 H4 H 0 1 N N N -3.738 33.390 1.216 -6.500 -1.920 -1.149 H4 68V 24 68V H5 H5 H 0 1 N N N -3.890 32.660 3.562 -4.383 -3.086 -0.697 H5 68V 25 68V H6 H6 H 0 1 N N N -0.914 32.612 5.776 -2.200 -2.921 0.604 H6 68V 26 68V H7 H7 H 0 1 N N N -1.666 32.035 7.672 0.135 -2.997 0.450 H7 68V 27 68V H8 H8 H 0 1 N N N -2.728 33.003 9.681 2.326 -2.557 1.679 H8 68V 28 68V H9 H9 H 0 1 N N N -4.380 32.486 11.440 4.473 -1.365 1.507 H9 68V 29 68V H10 H10 H 0 1 N N N -6.218 29.633 8.831 2.838 1.160 -1.520 H10 68V 30 68V H11 H11 H 0 1 N N N -4.551 30.131 7.099 0.691 -0.033 -1.361 H11 68V 31 # 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 68V OAA CAO DOUB N N 1 68V CAG CAE DOUB Y N 2 68V CAG CAT SING Y N 3 68V CAO CAT SING N N 4 68V CAO OAC SING N N 5 68V CAE CAF SING Y N 6 68V CAT CAL DOUB Y N 7 68V CAF CAS DOUB Y N 8 68V CAL CAS SING Y N 9 68V CAS NAN SING N N 10 68V NAN CAP SING N N 11 68V OAB CAP DOUB N N 12 68V CAP NAM SING N N 13 68V NAM CAR SING N N 14 68V CAK CAR DOUB Y N 15 68V CAK CAI SING Y N 16 68V CAR CAJ SING Y N 17 68V CAI CAQ DOUB Y N 18 68V CAJ CAH DOUB Y N 19 68V CAQ CAH SING Y N 20 68V CAQ BR SING N N 21 68V OAC H1 SING N N 22 68V CAL H2 SING N N 23 68V CAG H3 SING N N 24 68V CAE H4 SING N N 25 68V CAF H5 SING N N 26 68V NAN H6 SING N N 27 68V NAM H7 SING N N 28 68V CAJ H8 SING N N 29 68V CAH H9 SING N N 30 68V CAI H10 SING N N 31 68V CAK H11 SING N N 32 # 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 68V SMILES ACDLabs 12.01 "O=C(c1cc(ccc1)NC(Nc2ccc(Br)cc2)=O)O" 68V InChI InChI 1.03 "InChI=1S/C14H11BrN2O3/c15-10-4-6-11(7-5-10)16-14(20)17-12-3-1-2-9(8-12)13(18)19/h1-8H,(H,18,19)(H2,16,17,20)" 68V InChIKey InChI 1.03 XLDDBXYVKMODRJ-UHFFFAOYSA-N 68V SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(NC(=O)Nc2ccc(Br)cc2)c1" 68V SMILES CACTVS 3.385 "OC(=O)c1cccc(NC(=O)Nc2ccc(Br)cc2)c1" 68V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Br)C(=O)O" 68V SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Br)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 68V "SYSTEMATIC NAME" ACDLabs 12.01 "3-{[(4-bromophenyl)carbamoyl]amino}benzoic acid" 68V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-[(4-bromophenyl)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 68V "Create component" 2016-02-18 EBI 68V "Initial release" 2016-08-17 RCSB #