data_93Y # _chem_comp.id 93Y _chem_comp.name "N,N'-(hexane-1,6-diyldicarbamoyl)bis(3-chlorobenzene-1-sulfonamide)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H24 Cl2 N4 O6 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 551.464 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 93Y _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 5PZS _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 93Y C5 C1 C 0 1 N N N 16.056 59.419 22.185 -5.383 -1.191 -0.726 C5 93Y 1 93Y C6 C2 C 0 1 N N N 9.330 59.221 27.981 5.655 -1.278 0.355 C6 93Y 2 93Y C7 C3 C 0 1 Y N N 18.426 58.756 19.751 -8.289 -0.032 0.212 C7 93Y 3 93Y C8 C4 C 0 1 Y N N 7.352 59.045 30.807 8.463 0.376 0.558 C8 93Y 4 93Y C14 C5 C 0 1 Y N N 7.380 57.673 30.998 8.234 0.969 -0.669 C14 93Y 5 93Y C13 C6 C 0 1 Y N N 18.993 57.578 20.196 -8.767 1.242 -0.032 C13 93Y 6 93Y C19 C7 C 0 1 Y N N 20.362 57.506 20.273 -9.033 2.095 1.024 C19 93Y 7 93Y C20 C8 C 0 1 Y N N 6.183 57.015 31.192 8.413 2.333 -0.822 C20 93Y 8 93Y C23 C9 C 0 1 Y N N 19.207 59.833 19.384 -8.077 -0.453 1.512 C23 93Y 9 93Y C24 C10 C 0 1 Y N N 6.160 59.744 30.828 8.871 1.145 1.633 C24 93Y 10 93Y C25 C11 C 0 1 Y N N 20.581 59.730 19.476 -8.343 0.399 2.567 C25 93Y 11 93Y C26 C12 C 0 1 Y N N 4.978 59.051 31.028 9.050 2.507 1.480 C26 93Y 12 93Y C27 C13 C 0 1 N N N 9.701 58.877 25.604 3.288 -1.126 -0.204 C27 93Y 13 93Y C28 C14 C 0 1 N N N 15.437 60.157 24.436 -3.016 -1.342 -0.168 C28 93Y 14 93Y C29 C15 C 0 1 Y N N 21.168 58.564 19.920 -8.821 1.673 2.324 C29 93Y 15 93Y C30 C16 C 0 1 Y N N 4.983 57.681 31.213 8.821 3.101 0.254 C30 93Y 16 93Y C31 C17 C 0 1 N N N 14.081 59.572 24.703 -1.669 -1.033 -0.824 C31 93Y 17 93Y C32 C18 C 0 1 N N N 10.743 59.512 24.720 1.941 -1.436 0.452 C32 93Y 18 93Y C33 C19 C 0 1 N N N 12.984 60.585 24.643 -0.538 -1.389 0.142 C33 93Y 19 93Y C34 C20 C 0 1 N N N 11.788 60.225 25.486 0.809 -1.079 -0.514 C34 93Y 20 93Y N17 N1 N 0 1 N N N 15.640 60.389 23.023 -4.100 -1.001 -1.092 N17 93Y 21 93Y N18 N2 N 0 1 N N N 9.399 59.716 26.738 4.372 -1.468 0.721 N18 93Y 22 93Y N3 N3 N 0 1 N N N 9.010 60.167 28.960 6.652 -1.592 1.205 N3 93Y 23 93Y N4 N4 N 0 1 N N N 16.198 59.815 20.867 -6.380 -0.882 -1.579 N4 93Y 24 93Y O10 O1 O 0 1 N N N 9.933 59.033 30.969 8.366 -1.932 -0.538 O10 93Y 25 93Y O11 O2 O 0 1 N N N 8.746 61.188 31.192 9.024 -1.748 1.867 O11 93Y 26 93Y O12 O3 O 0 1 N N N 16.371 59.570 18.428 -8.029 -2.440 -0.607 O12 93Y 27 93Y O15 O4 O 0 1 N N N 16.312 58.274 22.553 -5.642 -1.646 0.371 O15 93Y 28 93Y O16 O5 O 0 1 N N N 9.527 58.028 28.239 5.913 -0.823 -0.743 O16 93Y 29 93Y O9 O6 O 0 1 N N N 16.147 57.559 19.842 -8.755 -0.673 -2.219 O9 93Y 30 93Y S1 S1 S 0 1 N N N 16.684 58.863 19.632 -7.957 -1.121 -1.132 S1 93Y 31 93Y S2 S2 S 0 1 N N N 8.869 59.905 30.572 8.228 -1.359 0.756 S2 93Y 32 93Y CL21 CL1 CL 0 0 N N N 21.091 56.040 20.832 -9.633 3.695 0.717 CL21 93Y 33 93Y CL22 CL2 CL 0 0 N N N 6.199 55.327 31.432 8.127 3.078 -2.363 CL22 93Y 34 93Y H1 H1 H 0 1 N N N 8.315 57.132 30.995 7.916 0.369 -1.508 H1 93Y 35 93Y H2 H2 H 0 1 N N N 18.377 56.737 20.476 -8.932 1.571 -1.048 H2 93Y 36 93Y H3 H3 H 0 1 N N N 18.749 60.745 19.029 -7.704 -1.449 1.702 H3 93Y 37 93Y H4 H4 H 0 1 N N N 6.151 60.815 30.690 9.049 0.681 2.592 H4 93Y 38 93Y H5 H5 H 0 1 N N N 21.201 60.570 19.198 -8.177 0.069 3.582 H5 93Y 39 93Y H6 H6 H 0 1 N N N 4.041 59.587 31.040 9.368 3.107 2.320 H6 93Y 40 93Y H7 H7 H 0 1 N N N 8.783 58.719 25.020 3.391 -1.713 -1.117 H7 93Y 41 93Y H8 H8 H 0 1 N N N 10.078 57.908 25.964 3.338 -0.065 -0.447 H8 93Y 42 93Y H9 H9 H 0 1 N N N 16.206 59.459 24.799 -3.067 -2.404 0.075 H9 93Y 43 93Y H10 H10 H 0 1 N N N 15.527 61.113 24.973 -3.119 -0.756 0.745 H10 93Y 44 93Y H11 H11 H 0 1 N N N 22.243 58.482 19.990 -9.028 2.339 3.149 H11 93Y 45 93Y H12 H12 H 0 1 N N N 4.059 57.144 31.371 8.962 4.166 0.135 H12 93Y 46 93Y H13 H13 H 0 1 N N N 13.881 58.794 23.951 -1.567 -1.619 -1.737 H13 93Y 47 93Y H14 H14 H 0 1 N N N 14.086 59.120 25.706 -1.619 0.029 -1.066 H14 93Y 48 93Y H15 H15 H 0 1 N N N 10.246 60.230 24.051 1.891 -2.498 0.694 H15 93Y 49 93Y H16 H16 H 0 1 N N N 11.223 58.724 24.121 1.838 -0.850 1.365 H16 93Y 50 93Y H17 H17 H 0 1 N N N 13.380 61.549 24.994 -0.641 -0.803 1.055 H17 93Y 51 93Y H18 H18 H 0 1 N N N 12.657 60.682 23.597 -0.588 -2.451 0.385 H18 93Y 52 93Y H19 H19 H 0 1 N N N 12.121 59.579 26.312 0.860 -0.018 -0.756 H19 93Y 53 93Y H20 H20 H 0 1 N N N 11.355 61.150 25.895 0.912 -1.666 -1.427 H20 93Y 54 93Y H21 H21 H 0 1 N N N 15.465 61.302 22.655 -3.894 -0.638 -1.968 H21 93Y 55 93Y H22 H22 H 0 1 N N N 9.237 60.692 26.593 4.166 -1.831 1.596 H22 93Y 56 93Y H23 H23 H 0 1 N N N 8.850 61.102 28.643 6.446 -1.955 2.081 H23 93Y 57 93Y H24 H24 H 0 1 N N N 15.984 60.768 20.652 -6.174 -0.519 -2.455 H24 93Y 58 # 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 93Y O12 S1 DOUB N N 1 93Y C23 C25 DOUB Y N 2 93Y C23 C7 SING Y N 3 93Y C25 C29 SING Y N 4 93Y S1 C7 SING N N 5 93Y S1 O9 DOUB N N 6 93Y S1 N4 SING N N 7 93Y C7 C13 DOUB Y N 8 93Y C29 C19 DOUB Y N 9 93Y C13 C19 SING Y N 10 93Y C19 CL21 SING N N 11 93Y N4 C5 SING N N 12 93Y C5 O15 DOUB N N 13 93Y C5 N17 SING N N 14 93Y N17 C28 SING N N 15 93Y C28 C31 SING N N 16 93Y C33 C31 SING N N 17 93Y C33 C34 SING N N 18 93Y C32 C34 SING N N 19 93Y C32 C27 SING N N 20 93Y C27 N18 SING N N 21 93Y N18 C6 SING N N 22 93Y C6 O16 DOUB N N 23 93Y C6 N3 SING N N 24 93Y N3 S2 SING N N 25 93Y S2 C8 SING N N 26 93Y S2 O10 DOUB N N 27 93Y S2 O11 DOUB N N 28 93Y C8 C24 DOUB Y N 29 93Y C8 C14 SING Y N 30 93Y C24 C26 SING Y N 31 93Y C14 C20 DOUB Y N 32 93Y C26 C30 DOUB Y N 33 93Y C20 C30 SING Y N 34 93Y C20 CL22 SING N N 35 93Y C14 H1 SING N N 36 93Y C13 H2 SING N N 37 93Y C23 H3 SING N N 38 93Y C24 H4 SING N N 39 93Y C25 H5 SING N N 40 93Y C26 H6 SING N N 41 93Y C27 H7 SING N N 42 93Y C27 H8 SING N N 43 93Y C28 H9 SING N N 44 93Y C28 H10 SING N N 45 93Y C29 H11 SING N N 46 93Y C30 H12 SING N N 47 93Y C31 H13 SING N N 48 93Y C31 H14 SING N N 49 93Y C32 H15 SING N N 50 93Y C32 H16 SING N N 51 93Y C33 H17 SING N N 52 93Y C33 H18 SING N N 53 93Y C34 H19 SING N N 54 93Y C34 H20 SING N N 55 93Y N17 H21 SING N N 56 93Y N18 H22 SING N N 57 93Y N3 H23 SING N N 58 93Y N4 H24 SING N N 59 # 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 93Y SMILES ACDLabs 12.01 "C(=O)(NCCCCCCNC(=O)NS(c1cccc(c1)Cl)(=O)=O)NS(c2cc(Cl)ccc2)(=O)=O" 93Y InChI InChI 1.03 "InChI=1S/C20H24Cl2N4O6S2/c21-15-7-5-9-17(13-15)33(29,30)25-19(27)23-11-3-1-2-4-12-24-20(28)26-34(31,32)18-10-6-8-16(22)14-18/h5-10,13-14H,1-4,11-12H2,(H2,23,25,27)(H2,24,26,28)" 93Y InChIKey InChI 1.03 QXFHDZXCDGQHJF-UHFFFAOYSA-N 93Y SMILES_CANONICAL CACTVS 3.385 "Clc1cccc(c1)[S](=O)(=O)NC(=O)NCCCCCCNC(=O)N[S](=O)(=O)c2cccc(Cl)c2" 93Y SMILES CACTVS 3.385 "Clc1cccc(c1)[S](=O)(=O)NC(=O)NCCCCCCNC(=O)N[S](=O)(=O)c2cccc(Cl)c2" 93Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)Cl)S(=O)(=O)NC(=O)NCCCCCCNC(=O)NS(=O)(=O)c2cccc(c2)Cl" 93Y SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)Cl)S(=O)(=O)NC(=O)NCCCCCCNC(=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 93Y "SYSTEMATIC NAME" ACDLabs 12.01 "N,N'-(hexane-1,6-diyldicarbamoyl)bis(3-chlorobenzene-1-sulfonamide)" 93Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(3-chlorophenyl)sulfonyl-3-[6-[(3-chlorophenyl)sulfonylcarbamoylamino]hexyl]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 93Y "Create component" 2017-04-03 RCSB 93Y "Initial release" 2019-01-09 RCSB #