data_5KR # _chem_comp.id 5KR _chem_comp.name "2-({3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl}amino)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H17 Br N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-14 _chem_comp.pdbx_modified_date 2016-01-22 _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 489.339 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5KR _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 5E7N _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 5KR C10 C1 C 0 1 Y N N -12.537 -11.969 23.571 1.357 1.590 -0.063 C10 5KR 1 5KR C13 C2 C 0 1 Y N N -10.820 -14.048 24.223 -0.640 3.020 -1.342 C13 5KR 2 5KR C17 C3 C 0 1 Y N N -11.813 -14.241 23.277 0.545 2.750 -2.003 C17 5KR 3 5KR C20 C4 C 0 1 Y N N -6.427 -11.304 21.951 -3.671 -2.021 -0.096 C20 5KR 4 5KR C22 C5 C 0 1 Y N N -17.585 -9.846 20.537 6.365 -1.815 0.444 C22 5KR 5 5KR C24 C6 C 0 1 Y N N -6.413 -13.115 23.518 -4.792 0.080 0.158 C24 5KR 6 5KR C26 C7 C 0 1 Y N N -7.379 -10.650 22.708 -2.474 -1.361 -0.311 C26 5KR 7 5KR C28 C8 C 0 1 N N N -9.870 -15.190 24.575 -1.725 3.804 -2.036 C28 5KR 8 5KR S01 S1 S 0 1 N N N -9.398 -12.546 26.084 -2.347 2.924 0.786 S01 5KR 9 5KR C02 C9 C 0 1 Y N N -10.692 -12.817 24.843 -0.834 2.575 -0.047 C02 5KR 10 5KR C03 C10 C 0 1 Y N N -16.539 -10.662 20.937 5.395 -1.031 -0.183 C03 5KR 11 5KR C04 C11 C 0 1 N N N -13.506 -10.839 23.221 2.425 0.832 0.622 C04 5KR 12 5KR N05 N1 N 0 1 N N N -14.678 -11.199 22.432 3.580 0.567 -0.020 N05 5KR 13 5KR N06 N2 N 0 1 N N N -7.870 -13.045 25.495 -3.552 2.142 -0.038 N06 5KR 14 5KR C07 C12 C 0 1 Y N N -15.750 -10.305 22.019 4.552 -0.219 0.593 C07 5KR 15 5KR C08 C13 C 0 1 Y N N -11.551 -11.777 24.522 0.159 1.867 0.598 C08 5KR 16 5KR C09 C14 C 0 1 N N N -16.252 -11.951 20.169 5.256 -1.055 -1.650 C09 5KR 17 5KR O11 O1 O 0 1 N N N -9.721 -13.228 27.338 -2.259 2.297 2.059 O11 5KR 18 5KR O12 O2 O 0 1 N N N -9.381 -11.146 26.517 -2.585 4.315 0.620 O12 5KR 19 5KR O14 O3 O 0 1 N N N -13.300 -9.732 23.599 2.262 0.448 1.763 O14 5KR 20 5KR O15 O4 O 0 1 N N N -15.276 -12.680 20.493 6.138 -1.747 -2.399 O15 5KR 21 5KR C16 C15 C 0 1 Y N N -12.674 -13.203 22.957 1.544 2.038 -1.372 C16 5KR 22 5KR C18 C16 C 0 1 Y N N -7.365 -12.453 24.274 -3.592 0.745 -0.057 C18 5KR 23 5KR O19 O5 O 0 1 N N N -16.996 -12.283 19.209 4.347 -0.451 -2.185 O19 5KR 24 5KR BR1 BR1 BR 0 0 N N N -5.791 -10.473 20.321 -3.724 -3.911 -0.115 BR1 5KR 25 5KR C23 C17 C 0 1 Y N N -7.851 -11.221 23.874 -2.431 0.019 -0.292 C23 5KR 26 5KR C25 C18 C 0 1 Y N N -5.941 -12.540 22.350 -4.829 -1.300 0.139 C25 5KR 27 5KR C27 C19 C 0 1 Y N N -16.028 -9.142 22.724 4.692 -0.205 1.974 C27 5KR 28 5KR C29 C20 C 0 1 Y N N -17.851 -8.678 21.233 6.490 -1.788 1.817 C29 5KR 29 5KR C30 C21 C 0 1 Y N N -17.073 -8.326 22.323 5.656 -0.986 2.579 C30 5KR 30 5KR H1 H1 H 0 1 N N N -11.916 -15.199 22.789 0.690 3.101 -3.014 H1 5KR 31 5KR H2 H2 H 0 1 N N N -18.191 -10.120 19.686 7.015 -2.446 -0.145 H2 5KR 32 5KR H3 H3 H 0 1 N N N -6.040 -14.077 23.838 -5.696 0.642 0.342 H3 5KR 33 5KR H4 H4 H 0 1 N N N -7.755 -9.690 22.388 -1.572 -1.926 -0.493 H4 5KR 34 5KR H5 H5 H 0 1 N N N -8.992 -15.155 23.913 -1.645 4.856 -1.762 H5 5KR 35 5KR H6 H6 H 0 1 N N N -9.545 -15.087 25.621 -1.614 3.700 -3.115 H6 5KR 36 5KR H7 H7 H 0 1 N N N -10.389 -16.151 24.445 -2.700 3.422 -1.732 H7 5KR 37 5KR H8 H8 H 0 1 N N N -14.753 -12.154 22.146 3.735 0.925 -0.908 H8 5KR 38 5KR H9 H9 H 0 1 N N N -7.922 -14.032 25.343 -4.230 2.653 -0.506 H9 5KR 39 5KR H10 H10 H 0 1 N N N -11.451 -10.820 25.013 0.010 1.526 1.612 H10 5KR 40 5KR H11 H11 H 0 1 N N N -15.241 -13.436 19.919 6.006 -1.733 -3.356 H11 5KR 41 5KR H12 H12 H 0 1 N N N -13.454 -13.357 22.226 2.468 1.828 -1.889 H12 5KR 42 5KR H13 H13 H 0 1 N N N -8.594 -10.710 24.469 -1.497 0.533 -0.460 H13 5KR 43 5KR H14 H14 H 0 1 N N N -5.199 -13.051 21.754 -5.761 -1.818 0.306 H14 5KR 44 5KR H15 H15 H 0 1 N N N -15.431 -8.874 23.583 4.046 0.417 2.575 H15 5KR 45 5KR H16 H16 H 0 1 N N N -18.667 -8.041 20.925 7.241 -2.395 2.300 H16 5KR 46 5KR H17 H17 H 0 1 N N N -17.281 -7.413 22.862 5.761 -0.972 3.654 H17 5KR 47 # 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 5KR O19 C09 DOUB N N 1 5KR C09 O15 SING N N 2 5KR C09 C03 SING N N 3 5KR BR1 C20 SING N N 4 5KR C22 C03 DOUB Y N 5 5KR C22 C29 SING Y N 6 5KR C03 C07 SING Y N 7 5KR C29 C30 DOUB Y N 8 5KR C20 C25 DOUB Y N 9 5KR C20 C26 SING Y N 10 5KR C07 N05 SING N N 11 5KR C07 C27 DOUB Y N 12 5KR C30 C27 SING Y N 13 5KR C25 C24 SING Y N 14 5KR N05 C04 SING N N 15 5KR C26 C23 DOUB Y N 16 5KR C16 C17 DOUB Y N 17 5KR C16 C10 SING Y N 18 5KR C04 C10 SING N N 19 5KR C04 O14 DOUB N N 20 5KR C17 C13 SING Y N 21 5KR C24 C18 DOUB Y N 22 5KR C10 C08 DOUB Y N 23 5KR C23 C18 SING Y N 24 5KR C13 C28 SING N N 25 5KR C13 C02 DOUB Y N 26 5KR C18 N06 SING N N 27 5KR C08 C02 SING Y N 28 5KR C02 S01 SING N N 29 5KR N06 S01 SING N N 30 5KR S01 O12 DOUB N N 31 5KR S01 O11 DOUB N N 32 5KR C17 H1 SING N N 33 5KR C22 H2 SING N N 34 5KR C24 H3 SING N N 35 5KR C26 H4 SING N N 36 5KR C28 H5 SING N N 37 5KR C28 H6 SING N N 38 5KR C28 H7 SING N N 39 5KR N05 H8 SING N N 40 5KR N06 H9 SING N N 41 5KR C08 H10 SING N N 42 5KR O15 H11 SING N N 43 5KR C16 H12 SING N N 44 5KR C23 H13 SING N N 45 5KR C25 H14 SING N N 46 5KR C27 H15 SING N N 47 5KR C29 H16 SING N N 48 5KR C30 H17 SING N N 49 # 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 5KR SMILES ACDLabs 12.01 "c1(cc(c(C)cc1)S(=O)(=O)Nc2ccc(cc2)Br)C(=O)Nc3c(cccc3)C(O)=O" 5KR InChI InChI 1.03 "InChI=1S/C21H17BrN2O5S/c1-13-6-7-14(20(25)23-18-5-3-2-4-17(18)21(26)27)12-19(13)30(28,29)24-16-10-8-15(22)9-11-16/h2-12,24H,1H3,(H,23,25)(H,26,27)" 5KR InChIKey InChI 1.03 UMIZGACLAWLSMJ-UHFFFAOYSA-N 5KR SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1[S](=O)(=O)Nc2ccc(Br)cc2)C(=O)Nc3ccccc3C(O)=O" 5KR SMILES CACTVS 3.385 "Cc1ccc(cc1[S](=O)(=O)Nc2ccc(Br)cc2)C(=O)Nc3ccccc3C(O)=O" 5KR SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1S(=O)(=O)Nc2ccc(cc2)Br)C(=O)Nc3ccccc3C(=O)O" 5KR SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1S(=O)(=O)Nc2ccc(cc2)Br)C(=O)Nc3ccccc3C(=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 5KR "SYSTEMATIC NAME" ACDLabs 12.01 "2-({3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl}amino)benzoic acid" 5KR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[[3-[(4-bromophenyl)sulfamoyl]-4-methyl-phenyl]carbonylamino]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 5KR "Create component" 2015-10-14 RCSB 5KR "Initial release" 2016-01-27 RCSB #