data_SKU
# 
_chem_comp.id                                    SKU 
_chem_comp.name                                  "3-[[5-(4-chlorophenyl)-2-methoxycarbonyl-thiophen-3-yl]sulfamoyl]benzenesulfonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H14 Cl N O7 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-04-13 
_chem_comp.pdbx_modified_date                    2024-03-22 
_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                        487.954 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SKU 
_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        8IT4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
SKU C14 C1  C  0 1 Y N N N N N 8.620  16.318 -14.998 1.506  2.807  0.526  C14 SKU 1  
SKU C15 C2  C  0 1 Y N N N N N 9.851  16.930 -15.233 2.759  3.155  0.994  C15 SKU 2  
SKU C17 C3  C  0 1 Y N N N N N 9.125  18.831 -13.919 3.758  1.580  -0.508 C17 SKU 3  
SKU C22 C4  C  0 1 Y N N N N N 5.323  20.341 -14.659 1.082  -1.720 -0.680 C22 SKU 4  
SKU C24 C5  C  0 1 N N N N N N 3.692  19.548 -16.485 2.316  -3.082 0.978  C24 SKU 5  
SKU C26 C6  C  0 1 N N N N N N 2.409  18.826 -18.336 3.480  -4.389 2.576  C26 SKU 6  
SKU C16 C7  C  0 1 Y N N N N N 10.102 18.195 -14.689 3.885  2.542  0.477  C16 SKU 7  
SKU C18 C8  C  0 1 Y N N N N N 7.915  18.179 -13.702 2.505  1.232  -0.976 C18 SKU 8  
SKU C23 C9  C  0 1 Y N N N N N 4.577  20.584 -15.839 1.147  -2.479 0.466  C23 SKU 9  
SKU C29 C10 C  0 1 Y N N N N N 5.873  22.611 -15.216 -1.142 -1.596 -0.084 C29 SKU 10 
SKU C30 C11 C  0 1 Y N N N N N 6.482  24.007 -15.097 -2.564 -1.205 -0.179 C30 SKU 11 
SKU C31 C12 C  0 1 Y N N N N N 6.519  24.839 -16.204 -3.004 -0.414 -1.241 C31 SKU 12 
SKU C32 C13 C  0 1 Y N N N N N 7.046  26.107 -16.087 -4.333 -0.053 -1.324 C32 SKU 13 
SKU C33 C14 C  0 1 Y N N N N N 7.518  26.544 -14.862 -5.229 -0.473 -0.356 C33 SKU 14 
SKU C35 C15 C  0 1 Y N N N N N 7.472  25.715 -13.744 -4.799 -1.258 0.701  C35 SKU 15 
SKU C36 C16 C  0 1 Y N N N N N 6.951  24.441 -13.865 -3.474 -1.630 0.791  C36 SKU 16 
SKU C37 C17 C  0 1 Y N N N N N 6.118  21.579 -14.271 -0.173 -1.239 -0.972 C37 SKU 17 
SKU C39 C18 C  0 1 Y N N N N N 7.659  16.948 -14.244 1.379  1.846  -0.459 C39 SKU 18 
SKU N21 N1  N  0 1 N N N N N N 5.326  19.087 -13.936 2.195  -1.457 -1.474 N21 SKU 19 
SKU O13 O1  O  0 1 N N N N N N 9.148  14.119 -16.601 0.497  4.833  1.716  O13 SKU 20 
SKU O20 O2  O  0 1 N N N N N N 6.957  20.077 -12.021 1.099  0.254  -2.875 O20 SKU 21 
SKU O25 O3  O  0 1 N N N N N N 2.990  19.895 -17.645 2.259  -3.807 2.116  O25 SKU 22 
SKU O27 O4  O  0 1 N N N N N N 3.616  18.475 -15.977 3.376  -2.948 0.394  O27 SKU 23 
SKU O38 O5  O  0 1 N N N N N N 6.050  17.973 -11.709 3.583  -0.023 -2.926 O38 SKU 24 
SKU O40 O6  O  0 1 N N N N N N 8.233  13.688 -14.470 -0.944 3.462  0.203  O40 SKU 25 
SKU S12 S1  S  0 1 N N N N N N 8.137  14.677 -15.614 0.071  3.584  1.190  S12 SKU 26 
SKU S19 S2  S  0 1 N N N N N N 6.544  18.871 -12.758 2.342  0.008  -2.233 S19 SKU 27 
SKU S28 S3  S  0 1 Y N N N N N 4.816  22.095 -16.355 -0.450 -2.581 1.196  S28 SKU 28 
SKU CL3 CL1 CL 0 0 N N N N N N 8.181  28.195 -14.759 -6.900 -0.013 -0.466 CL3 SKU 29 
SKU H1  H1  H  0 1 N N N N N N 10.603 16.433 -15.828 2.859  3.907  1.763  H1  SKU 30 
SKU H2  H2  H  0 1 N N N N N N 9.305  19.810 -13.500 4.638  1.102  -0.912 H2  SKU 31 
SKU H3  H3  H  0 1 N N N N N N 1.885  19.205 -19.226 3.294  -4.943 3.496  H3  SKU 32 
SKU H4  H4  H  0 1 N N N N N N 3.194  18.120 -18.646 3.869  -5.066 1.816  H4  SKU 33 
SKU H5  H5  H  0 1 N N N N N N 1.692  18.312 -17.680 4.208  -3.601 2.767  H5  SKU 34 
SKU H6  H6  H  0 1 N N N N N N 11.051 18.680 -14.865 4.865  2.815  0.842  H6  SKU 35 
SKU H7  H7  H  0 1 N N N N N N 6.137  24.496 -17.154 -2.306 -0.085 -1.997 H7  SKU 36 
SKU H8  H8  H  0 1 N N N N N N 7.090  26.757 -16.948 -4.675 0.559  -2.146 H8  SKU 37 
SKU H9  H9  H  0 1 N N N N N N 7.840  26.065 -12.791 -5.502 -1.582 1.453  H9  SKU 38 
SKU H10 H10 H  0 1 N N N N N N 6.909  23.787 -13.006 -3.140 -2.246 1.614  H10 SKU 39 
SKU H11 H11 H  0 1 N N N N N N 6.767  21.660 -13.412 -0.374 -0.625 -1.837 H11 SKU 40 
SKU H12 H12 H  0 1 N N N N N N 6.703  16.473 -14.079 0.400  1.573  -0.825 H12 SKU 41 
SKU H13 H13 H  0 1 N N N N N N 4.443  19.003 -13.475 2.884  -2.131 -1.582 H13 SKU 42 
SKU O1  O7  O  0 1 N Y N N N N 6.568  14.762 -16.207 -0.383 2.749  2.379  O1  SKU 43 
SKU H16 H16 H  0 1 N N N N N N 6.011  14.169 -15.716 -1.173 3.091  2.821  H16 SKU 44 
# 
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 
SKU C26 O25 SING N N 1  
SKU O25 C24 SING N N 2  
SKU O13 S12 DOUB N N 3  
SKU C24 O27 DOUB N N 4  
SKU C24 C23 SING N N 5  
SKU S28 C23 SING Y N 6  
SKU S28 C29 SING Y N 7  
SKU C31 C32 DOUB Y N 8  
SKU C31 C30 SING Y N 9  
SKU C32 C33 SING Y N 10 
SKU C23 C22 DOUB Y N 11 
SKU S12 C14 SING N N 12 
SKU S12 O40 DOUB N N 13 
SKU C15 C14 DOUB Y N 14 
SKU C15 C16 SING Y N 15 
SKU C29 C30 SING N N 16 
SKU C29 C37 DOUB Y N 17 
SKU C30 C36 DOUB Y N 18 
SKU C14 C39 SING Y N 19 
SKU C33 CL3 SING N N 20 
SKU C33 C35 DOUB Y N 21 
SKU C16 C17 DOUB Y N 22 
SKU C22 C37 SING Y N 23 
SKU C22 N21 SING N N 24 
SKU C39 C18 DOUB Y N 25 
SKU N21 S19 SING N N 26 
SKU C17 C18 SING Y N 27 
SKU C36 C35 SING Y N 28 
SKU C18 S19 SING N N 29 
SKU S19 O20 DOUB N N 30 
SKU S19 O38 DOUB N N 31 
SKU C15 H1  SING N N 32 
SKU C17 H2  SING N N 33 
SKU C26 H3  SING N N 34 
SKU C26 H4  SING N N 35 
SKU C26 H5  SING N N 36 
SKU C16 H6  SING N N 37 
SKU C31 H7  SING N N 38 
SKU C32 H8  SING N N 39 
SKU C35 H9  SING N N 40 
SKU C36 H10 SING N N 41 
SKU C37 H11 SING N N 42 
SKU C39 H12 SING N N 43 
SKU N21 H13 SING N N 44 
SKU S12 O1  SING N N 45 
SKU O1  H16 SING N N 46 
# 
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 
SKU InChI            InChI                1.06  "InChI=1S/C18H14ClNO7S3/c1-27-18(21)17-15(10-16(28-17)11-5-7-12(19)8-6-11)20-29(22,23)13-3-2-4-14(9-13)30(24,25)26/h2-10,20H,1H3,(H,24,25,26)" 
SKU InChIKey         InChI                1.06  MDEJRDZUPXQYRK-UHFFFAOYSA-N                                                                                                                    
SKU SMILES_CANONICAL CACTVS               3.385 "COC(=O)c1sc(cc1N[S](=O)(=O)c2cccc(c2)[S](O)(=O)=O)c3ccc(Cl)cc3"                                                                               
SKU SMILES           CACTVS               3.385 "COC(=O)c1sc(cc1N[S](=O)(=O)c2cccc(c2)[S](O)(=O)=O)c3ccc(Cl)cc3"                                                                               
SKU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)c1c(cc(s1)c2ccc(cc2)Cl)NS(=O)(=O)c3cccc(c3)S(=O)(=O)O"                                                                                 
SKU SMILES           "OpenEye OEToolkits" 2.0.7 "COC(=O)c1c(cc(s1)c2ccc(cc2)Cl)NS(=O)(=O)c3cccc(c3)S(=O)(=O)O"                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           SKU 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "3-[[5-(4-chlorophenyl)-2-methoxycarbonyl-thiophen-3-yl]sulfamoyl]benzenesulfonic 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 
SKU "Create component" 2023-04-13 PDBJ 
SKU "Initial release"  2024-03-27 RCSB 
# 
