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 
# 
