data_93S # _chem_comp.id 93S _chem_comp.name "N,N'-{oxybis[(propane-3,1-diyl)carbamoyl]}bis(3-chlorobenzene-1-sulfonamide)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H24 Cl2 N4 O7 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-03 _chem_comp.pdbx_modified_date 2019-01-04 _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 567.463 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 93S _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 5PZR _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 93S C5 C1 C 0 1 N N N 9.240 59.415 27.879 5.961 1.289 -0.305 C5 93S 1 93S C6 C2 C 0 1 N N N 16.750 59.737 22.174 -5.965 -1.299 -0.305 C6 93S 2 93S C7 C3 C 0 1 Y N N 7.352 59.288 30.686 9.034 0.408 0.363 C7 93S 3 93S C8 C4 C 0 1 Y N N 18.828 59.095 19.613 -9.034 -0.404 0.363 C8 93S 4 93S C14 C5 C 0 1 Y N N 19.385 57.875 19.966 -9.754 0.569 -0.304 C14 93S 5 93S C13 C6 C 0 1 Y N N 7.435 57.920 30.916 9.759 -0.562 -0.304 C13 93S 6 93S C19 C7 C 0 1 Y N N 6.264 57.213 31.120 10.184 -1.692 0.370 C19 93S 7 93S C20 C8 C 0 1 Y N N 20.760 57.762 19.981 -10.174 1.702 0.370 C20 93S 8 93S C23 C9 C 0 1 N N N 15.181 59.686 24.976 -2.359 -0.517 -0.761 C23 93S 9 93S C24 C10 C 0 1 N N N 10.709 59.323 24.671 2.355 0.506 -0.761 C24 93S 10 93S C25 C11 C 0 1 Y N N 19.623 60.171 19.268 -8.734 -0.246 1.703 C25 93S 11 93S C26 C12 C 0 1 Y N N 6.127 59.932 30.652 8.735 0.249 1.703 C26 93S 12 93S C28 C13 C 0 1 Y N N 4.970 59.195 30.855 9.160 -0.881 2.377 C28 93S 13 93S C29 C14 C 0 1 Y N N 21.000 60.027 19.300 -9.154 0.886 2.377 C29 93S 14 93S C30 C15 C 0 1 N N N 16.407 60.384 24.497 -3.613 -0.789 0.072 C30 93S 15 93S C31 C16 C 0 1 N N N 9.551 58.875 25.527 3.609 0.778 0.072 C31 93S 16 93S C32 C17 C 0 1 N N N 14.046 60.610 25.232 -1.173 -0.259 0.171 C32 93S 17 93S C33 C18 C 0 1 N N N 11.830 59.881 25.459 1.169 0.249 0.171 C33 93S 18 93S C34 C19 C 0 1 Y N N 5.035 57.827 31.099 9.884 -1.852 1.711 C34 93S 19 93S C35 C20 C 0 1 Y N N 21.578 58.820 19.659 -9.873 1.860 1.711 C35 93S 20 93S N17 N1 N 0 1 N N N 9.280 59.814 26.595 4.744 1.024 -0.820 N17 93S 21 93S N18 N2 N 0 1 N N N 16.341 60.640 23.083 -4.748 -1.036 -0.820 N18 93S 22 93S N3 N3 N 0 1 N N N 16.645 60.147 20.870 -7.010 -1.527 -1.126 N3 93S 23 93S N4 N4 N 0 1 N N N 8.957 60.406 28.789 7.005 1.520 -1.126 N4 93S 24 93S O10 O1 O 0 1 N N N 16.518 57.938 19.728 -8.314 -2.854 0.495 O10 93S 25 93S O11 O2 O 0 1 N N N 16.726 60.043 18.441 -9.384 -2.006 -1.599 O11 93S 26 93S O12 O3 O 0 1 N N N 8.658 61.517 30.959 8.303 2.855 0.494 O12 93S 27 93S O15 O4 O 0 1 N N N 9.413 58.252 28.221 6.117 1.323 0.900 O15 93S 28 93S O16 O5 O 0 1 N N N 17.230 58.645 22.472 -6.121 -1.333 0.901 O16 93S 29 93S O27 O6 O 0 1 N N N 12.910 60.095 24.595 -0.002 -0.005 -0.607 O27 93S 30 93S O9 O7 O 0 1 N N N 9.938 59.405 30.846 9.377 2.012 -1.599 O9 93S 31 93S S1 S1 S 0 1 N N N 8.832 60.201 30.414 8.499 1.852 -0.493 S1 93S 32 93S S2 S2 S 0 1 N N N 17.078 59.249 19.576 -8.505 -1.851 -0.493 S2 93S 33 93S CL21 CL1 CL 0 0 N N N 6.356 55.476 31.432 11.094 -2.911 -0.467 CL21 93S 34 93S CL22 CL2 CL 0 0 N N N 21.480 56.226 20.408 -11.078 2.925 -0.467 CL22 93S 35 93S H1 H1 H 0 1 N N N 18.758 57.034 20.223 -9.988 0.445 -1.351 H1 93S 36 93S H2 H2 H 0 1 N N N 8.392 57.420 30.935 9.993 -0.437 -1.351 H2 93S 37 93S H3 H3 H 0 1 N N N 14.873 58.956 24.213 -2.146 -1.382 -1.389 H3 93S 38 93S H4 H4 H 0 1 N N N 15.421 59.159 25.911 -2.523 0.358 -1.390 H4 93S 39 93S H5 H5 H 0 1 N N N 10.351 60.096 23.975 2.142 1.370 -1.390 H5 93S 40 93S H6 H6 H 0 1 N N N 11.078 58.458 24.101 2.519 -0.369 -1.390 H6 93S 41 93S H7 H7 H 0 1 N N N 19.177 61.111 18.978 -8.172 -1.007 2.224 H7 93S 42 93S H8 H8 H 0 1 N N N 6.073 60.995 30.470 8.169 1.007 2.224 H8 93S 43 93S H9 H9 H 0 1 N N N 4.009 59.688 30.823 8.926 -1.005 3.424 H9 93S 44 93S H10 H10 H 0 1 N N N 21.631 60.865 19.042 -8.919 1.009 3.424 H10 93S 45 93S H11 H11 H 0 1 N N N 17.284 59.754 24.707 -3.449 -1.664 0.702 H11 93S 46 93S H12 H12 H 0 1 N N N 16.507 61.341 25.031 -3.826 0.076 0.701 H12 93S 47 93S H13 H13 H 0 1 N N N 8.655 58.785 24.896 3.444 1.654 0.701 H13 93S 48 93S H14 H14 H 0 1 N N N 9.790 57.895 25.966 3.822 -0.086 0.701 H14 93S 49 93S H15 H15 H 0 1 N N N 14.279 61.607 24.829 -1.386 0.605 0.799 H15 93S 50 93S H16 H16 H 0 1 N N N 13.864 60.685 26.314 -1.009 -1.134 0.800 H16 93S 51 93S H17 H17 H 0 1 N N N 12.120 59.171 26.248 1.382 -0.615 0.800 H17 93S 52 93S H18 H18 H 0 1 N N N 11.525 60.834 25.917 1.005 1.124 0.799 H18 93S 53 93S H19 H19 H 0 1 N N N 4.134 57.257 31.269 10.216 -2.734 2.238 H19 93S 54 93S H20 H20 H 0 1 N N N 22.652 58.712 19.686 -10.201 2.744 2.237 H20 93S 55 93S H21 H21 H 0 1 N N N 9.120 60.776 26.374 4.620 0.997 -1.782 H21 93S 56 93S H22 H22 H 0 1 N N N 15.980 61.517 22.766 -4.624 -1.009 -1.781 H22 93S 57 93S H23 H23 H 0 1 N N N 16.277 61.061 20.699 -6.886 -1.500 -2.087 H23 93S 58 93S H24 H24 H 0 1 N N N 8.815 61.329 28.432 6.881 1.493 -2.088 H24 93S 59 # 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 93S O11 S2 DOUB N N 1 93S C25 C29 DOUB Y N 2 93S C25 C8 SING Y N 3 93S C29 C35 SING Y N 4 93S S2 C8 SING N N 5 93S S2 O10 DOUB N N 6 93S S2 N3 SING N N 7 93S C8 C14 DOUB Y N 8 93S C35 C20 DOUB Y N 9 93S C14 C20 SING Y N 10 93S C20 CL22 SING N N 11 93S N3 C6 SING N N 12 93S C6 O16 DOUB N N 13 93S C6 N18 SING N N 14 93S N18 C30 SING N N 15 93S C30 C23 SING N N 16 93S O27 C32 SING N N 17 93S O27 C33 SING N N 18 93S C24 C33 SING N N 19 93S C24 C31 SING N N 20 93S C23 C32 SING N N 21 93S C31 N17 SING N N 22 93S N17 C5 SING N N 23 93S C5 O15 DOUB N N 24 93S C5 N4 SING N N 25 93S N4 S1 SING N N 26 93S S1 C7 SING N N 27 93S S1 O9 DOUB N N 28 93S S1 O12 DOUB N N 29 93S C26 C7 DOUB Y N 30 93S C26 C28 SING Y N 31 93S C7 C13 SING Y N 32 93S C28 C34 DOUB Y N 33 93S C13 C19 DOUB Y N 34 93S C34 C19 SING Y N 35 93S C19 CL21 SING N N 36 93S C14 H1 SING N N 37 93S C13 H2 SING N N 38 93S C23 H3 SING N N 39 93S C23 H4 SING N N 40 93S C24 H5 SING N N 41 93S C24 H6 SING N N 42 93S C25 H7 SING N N 43 93S C26 H8 SING N N 44 93S C28 H9 SING N N 45 93S C29 H10 SING N N 46 93S C30 H11 SING N N 47 93S C30 H12 SING N N 48 93S C31 H13 SING N N 49 93S C31 H14 SING N N 50 93S C32 H15 SING N N 51 93S C32 H16 SING N N 52 93S C33 H17 SING N N 53 93S C33 H18 SING N N 54 93S C34 H19 SING N N 55 93S C35 H20 SING N N 56 93S N17 H21 SING N N 57 93S N18 H22 SING N N 58 93S N3 H23 SING N N 59 93S N4 H24 SING N N 60 # 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 93S SMILES ACDLabs 12.01 "C(=O)(NS(c1cc(Cl)ccc1)(=O)=O)NCCCOCCCNC(=O)NS(c2cc(Cl)ccc2)(=O)=O" 93S InChI InChI 1.03 "InChI=1S/C20H24Cl2N4O7S2/c21-15-5-1-7-17(13-15)34(29,30)25-19(27)23-9-3-11-33-12-4-10-24-20(28)26-35(31,32)18-8-2-6-16(22)14-18/h1-2,5-8,13-14H,3-4,9-12H2,(H2,23,25,27)(H2,24,26,28)" 93S InChIKey InChI 1.03 WVICCPHCXNAJAS-UHFFFAOYSA-N 93S SMILES_CANONICAL CACTVS 3.385 "Clc1cccc(c1)[S](=O)(=O)NC(=O)NCCCOCCCNC(=O)N[S](=O)(=O)c2cccc(Cl)c2" 93S SMILES CACTVS 3.385 "Clc1cccc(c1)[S](=O)(=O)NC(=O)NCCCOCCCNC(=O)N[S](=O)(=O)c2cccc(Cl)c2" 93S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)Cl)S(=O)(=O)NC(=O)NCCCOCCCNC(=O)NS(=O)(=O)c2cccc(c2)Cl" 93S SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)Cl)S(=O)(=O)NC(=O)NCCCOCCCNC(=O)NS(=O)(=O)c2cccc(c2)Cl" # 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 93S "SYSTEMATIC NAME" ACDLabs 12.01 "N,N'-{oxybis[(propane-3,1-diyl)carbamoyl]}bis(3-chlorobenzene-1-sulfonamide)" 93S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(3-chlorophenyl)sulfonyl-3-[3-[3-[(3-chlorophenyl)sulfonylcarbamoylamino]propoxy]propyl]urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 93S "Create component" 2017-04-03 RCSB 93S "Initial release" 2019-01-09 RCSB #