data_S16 # _chem_comp.id S16 _chem_comp.name "3-{[(4-chlorophenyl)carbamoyl]amino}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 Cl 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 290.702 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S16 _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 5I7O _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 S16 OAA O1 O 0 1 N N N 1.849 33.645 1.917 -5.330 -2.529 -0.041 OAA S16 1 S16 CAO C1 C 0 1 N N N 0.737 34.053 1.531 -4.124 -1.983 -0.293 CAO S16 2 S16 OAC O2 O 0 1 N N N 0.682 34.972 0.709 -3.224 -2.672 -0.729 OAC S16 3 S16 CAT C2 C 0 1 Y N N -0.447 33.572 2.055 -3.897 -0.545 -0.038 CAT S16 4 S16 CAL C3 C 0 1 Y N N -0.555 33.270 3.406 -2.649 0.023 -0.298 CAL S16 5 S16 CAG C4 C 0 1 Y N N -1.556 33.431 1.226 -4.932 0.251 0.458 CAG S16 6 S16 CAE C5 C 0 1 Y N N -2.757 32.978 1.756 -4.716 1.593 0.694 CAE S16 7 S16 CAF C6 C 0 1 Y N N -2.854 32.682 3.101 -3.479 2.155 0.441 CAF S16 8 S16 CAS C7 C 0 1 Y N N -1.752 32.809 3.949 -2.444 1.372 -0.057 CAS S16 9 S16 NAN N1 N 0 1 N N N -1.778 32.562 5.283 -1.194 1.947 -0.316 NAN S16 10 S16 CAP C8 C 0 1 N N N -2.857 32.043 5.969 -0.069 1.235 -0.107 CAP S16 11 S16 OAB O3 O 0 1 N N N -3.912 31.658 5.467 -0.141 0.068 0.225 OAB S16 12 S16 NAM N2 N 0 1 N N N -2.658 31.928 7.284 1.136 1.817 -0.267 NAM S16 13 S16 CAR C9 C 0 1 Y N N -3.592 31.502 8.110 2.303 1.055 -0.145 CAR S16 14 S16 CAJ C10 C 0 1 Y N N -3.707 32.258 9.257 3.404 1.335 -0.944 CAJ S16 15 S16 CAH C11 C 0 1 Y N N -4.641 31.923 10.222 4.555 0.581 -0.822 CAH S16 16 S16 CAQ C12 C 0 1 Y N N -5.460 30.825 10.032 4.612 -0.453 0.096 CAQ S16 17 S16 CL CL1 CL 0 0 N N N -6.605 30.464 11.237 6.060 -1.398 0.247 CL S16 18 S16 CAI C13 C 0 1 Y N N -5.345 30.055 8.875 3.517 -0.734 0.893 CAI S16 19 S16 CAK C14 C 0 1 Y N N -4.406 30.397 7.907 2.365 0.020 0.779 CAK S16 20 S16 H1 H1 H 0 1 N N N 2.536 34.141 1.487 -5.431 -3.473 -0.223 H1 S16 21 S16 H2 H2 H 0 1 N N N 0.305 33.395 4.048 -1.846 -0.587 -0.685 H2 S16 22 S16 H3 H3 H 0 1 N N N -1.483 33.673 0.176 -5.900 -0.184 0.656 H3 S16 23 S16 H4 H4 H 0 1 N N N -3.617 32.857 1.114 -5.518 2.207 1.078 H4 S16 24 S16 H5 H5 H 0 1 N N N -3.798 32.347 3.504 -3.317 3.206 0.628 H5 S16 25 S16 H6 H6 H 0 1 N N N -0.953 32.772 5.808 -1.138 2.858 -0.645 H6 S16 26 S16 H7 H7 H 0 1 N N N -1.764 32.175 7.657 1.194 2.765 -0.466 H7 S16 27 S16 H8 H8 H 0 1 N N N -3.066 33.115 9.403 3.360 2.142 -1.661 H8 S16 28 S16 H9 H9 H 0 1 N N N -4.730 32.517 11.120 5.411 0.799 -1.444 H9 S16 29 S16 H10 H10 H 0 1 N N N -5.983 29.196 8.731 3.564 -1.542 1.609 H10 S16 30 S16 H11 H11 H 0 1 N N N -4.312 29.808 7.007 1.512 -0.198 1.404 H11 S16 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 S16 OAC CAO DOUB N N 1 S16 CAG CAE DOUB Y N 2 S16 CAG CAT SING Y N 3 S16 CAO OAA SING N N 4 S16 CAO CAT SING N N 5 S16 CAE CAF SING Y N 6 S16 CAT CAL DOUB Y N 7 S16 CAF CAS DOUB Y N 8 S16 CAL CAS SING Y N 9 S16 CAS NAN SING N N 10 S16 NAN CAP SING N N 11 S16 OAB CAP DOUB N N 12 S16 CAP NAM SING N N 13 S16 NAM CAR SING N N 14 S16 CAK CAR DOUB Y N 15 S16 CAK CAI SING Y N 16 S16 CAR CAJ SING Y N 17 S16 CAI CAQ DOUB Y N 18 S16 CAJ CAH DOUB Y N 19 S16 CAQ CAH SING Y N 20 S16 CAQ CL SING N N 21 S16 OAA H1 SING N N 22 S16 CAL H2 SING N N 23 S16 CAG H3 SING N N 24 S16 CAE H4 SING N N 25 S16 CAF H5 SING N N 26 S16 NAN H6 SING N N 27 S16 NAM H7 SING N N 28 S16 CAJ H8 SING N N 29 S16 CAH H9 SING N N 30 S16 CAI H10 SING N N 31 S16 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 S16 SMILES ACDLabs 12.01 "OC(c1cc(ccc1)NC(Nc2ccc(Cl)cc2)=O)=O" S16 InChI InChI 1.03 "InChI=1S/C14H11ClN2O3/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)" S16 InChIKey InChI 1.03 QZVLALCHSFACLK-UHFFFAOYSA-N S16 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1" S16 SMILES CACTVS 3.385 "OC(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1" S16 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Cl)C(=O)O" S16 SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)NC(=O)Nc2ccc(cc2)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 S16 "SYSTEMATIC NAME" ACDLabs 12.01 "3-{[(4-chlorophenyl)carbamoyl]amino}benzoic acid" S16 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-[(4-chlorophenyl)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 S16 "Create component" 2016-02-18 EBI S16 "Initial release" 2016-08-17 RCSB #