data_68Q # _chem_comp.id 68Q _chem_comp.name "3-{[(3,4-dichlorophenyl)carbamoyl]amino}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H10 Cl2 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-17 _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 325.147 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 68Q _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 5I7A _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 68Q OAA O1 O 0 1 N N N 26.804 28.577 23.252 -5.646 -2.540 0.551 OAA 68Q 1 68Q CAO C1 C 0 1 N N N 26.898 28.695 22.007 -4.489 -1.879 0.744 CAO 68Q 2 68Q OAC O2 O 0 1 N N N 25.849 28.783 21.321 -3.609 -2.377 1.418 OAC 68Q 3 68Q CAU C2 C 0 1 Y N N 28.160 28.783 21.399 -4.289 -0.547 0.136 CAU 68Q 4 68Q CAL C3 C 0 1 Y N N 28.294 29.389 20.147 -3.089 0.138 0.330 CAL 68Q 5 68Q CAH C4 C 0 1 Y N N 29.289 28.282 22.027 -5.299 0.028 -0.639 CAH 68Q 6 68Q CAF C5 C 0 1 Y N N 30.528 28.399 21.393 -5.109 1.272 -1.205 CAF 68Q 7 68Q CAG C6 C 0 1 Y N N 30.652 29.008 20.144 -3.922 1.952 -1.009 CAG 68Q 8 68Q CAQ C7 C 0 1 Y N N 29.523 29.511 19.478 -2.909 1.387 -0.244 CAQ 68Q 9 68Q NAM N1 N 0 1 N N N 29.518 30.130 18.253 -1.710 2.081 -0.048 NAM 68Q 10 68Q CAP C8 C 0 1 N N N 30.611 30.278 17.443 -0.550 1.403 0.067 CAP 68Q 11 68Q OAB O3 O 0 1 N N N 31.719 29.797 17.682 -0.532 0.198 -0.092 OAB 68Q 12 68Q NAN N2 N 0 1 N N N 30.357 30.928 16.293 0.589 2.061 0.360 NAN 68Q 13 68Q CAR C9 C 0 1 Y N N 31.309 31.221 15.394 1.809 1.376 0.373 CAR 68Q 14 68Q CAK C10 C 0 1 Y N N 31.156 32.443 14.735 2.024 0.321 -0.503 CAK 68Q 15 68Q CAT C11 C 0 1 Y N N 32.092 32.845 13.816 3.230 -0.353 -0.489 CAT 68Q 16 68Q CL1 CL1 CL 0 0 N N N 31.893 34.310 12.994 3.500 -1.673 -1.584 CL1 68Q 17 68Q CAS C12 C 0 1 Y N N 33.195 32.066 13.541 4.224 0.023 0.399 CAS 68Q 18 68Q CL2 CL2 CL 0 0 N N N 34.393 32.635 12.390 5.739 -0.825 0.415 CL2 68Q 19 68Q CAJ C13 C 0 1 Y N N 33.373 30.869 14.192 4.012 1.075 1.273 CAJ 68Q 20 68Q CAI C14 C 0 1 Y N N 32.435 30.435 15.114 2.810 1.755 1.258 CAI 68Q 21 68Q H1 H1 H 0 1 N N N 25.887 28.572 23.502 -5.731 -3.409 0.969 H1 68Q 22 68Q H2 H2 H 0 1 N N N 27.409 29.783 19.670 -2.303 -0.303 0.925 H2 68Q 23 68Q H3 H3 H 0 1 N N N 29.212 27.807 22.994 -6.227 -0.501 -0.795 H3 68Q 24 68Q H4 H4 H 0 1 N N N 31.410 28.009 21.880 -5.891 1.715 -1.805 H4 68Q 25 68Q H5 H5 H 0 1 N N N 31.626 29.093 19.685 -3.780 2.925 -1.456 H5 68Q 26 68Q H6 H6 H 0 1 N N N 28.649 30.501 17.927 -1.713 3.049 0.005 H6 68Q 27 68Q H7 H7 H 0 1 N N N 29.416 31.205 16.099 0.563 3.010 0.561 H7 68Q 28 68Q H8 H8 H 0 1 N N N 30.303 33.070 14.948 1.249 0.027 -1.196 H8 68Q 29 68Q H9 H9 H 0 1 N N N 34.245 30.266 13.985 4.788 1.366 1.965 H9 68Q 30 68Q H10 H10 H 0 1 N N N 32.571 29.490 15.618 2.645 2.576 1.941 H10 68Q 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 68Q CL2 CAS SING N N 1 68Q CL1 CAT SING N N 2 68Q CAS CAT DOUB Y N 3 68Q CAS CAJ SING Y N 4 68Q CAT CAK SING Y N 5 68Q CAJ CAI DOUB Y N 6 68Q CAK CAR DOUB Y N 7 68Q CAI CAR SING Y N 8 68Q CAR NAN SING N N 9 68Q NAN CAP SING N N 10 68Q CAP OAB DOUB N N 11 68Q CAP NAM SING N N 12 68Q NAM CAQ SING N N 13 68Q CAQ CAG DOUB Y N 14 68Q CAQ CAL SING Y N 15 68Q CAG CAF SING Y N 16 68Q CAL CAU DOUB Y N 17 68Q OAC CAO DOUB N N 18 68Q CAF CAH DOUB Y N 19 68Q CAU CAO SING N N 20 68Q CAU CAH SING Y N 21 68Q CAO OAA SING N N 22 68Q OAA H1 SING N N 23 68Q CAL H2 SING N N 24 68Q CAH H3 SING N N 25 68Q CAF H4 SING N N 26 68Q CAG H5 SING N N 27 68Q NAM H6 SING N N 28 68Q NAN H7 SING N N 29 68Q CAK H8 SING N N 30 68Q CAJ H9 SING N N 31 68Q CAI H10 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 68Q SMILES ACDLabs 12.01 "OC(=O)c1cccc(c1)NC(=O)Nc2cc(Cl)c(cc2)Cl" 68Q InChI InChI 1.03 "InChI=1S/C14H10Cl2N2O3/c15-11-5-4-10(7-12(11)16)18-14(21)17-9-3-1-2-8(6-9)13(19)20/h1-7H,(H,19,20)(H2,17,18,21)" 68Q InChIKey InChI 1.03 RAPJIPXYCVHSNT-UHFFFAOYSA-N 68Q SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c1" 68Q SMILES CACTVS 3.385 "OC(=O)c1cccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c1" 68Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)NC(=O)Nc2ccc(c(c2)Cl)Cl)C(=O)O" 68Q SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)NC(=O)Nc2ccc(c(c2)Cl)Cl)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 68Q "SYSTEMATIC NAME" ACDLabs 12.01 "3-{[(3,4-dichlorophenyl)carbamoyl]amino}benzoic acid" 68Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-[(3,4-dichlorophenyl)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 68Q "Create component" 2016-02-17 EBI 68Q "Initial release" 2016-08-17 RCSB #