data_94J # _chem_comp.id 94J _chem_comp.name "N,N'-(pentane-1,5-diyldicarbamoyl)bis(3-chlorobenzene-1-sulfonamide)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 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 537.437 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 94J _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 5PZW _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 94J C5 C1 C 0 1 N N N 15.382 60.044 22.126 -4.652 -0.822 -1.001 C5 94J 1 94J C6 C2 C 0 1 N N N 9.630 60.219 27.801 4.920 1.323 -0.265 C6 94J 2 94J C7 C3 C 0 1 Y N N 17.706 59.487 19.409 -7.669 -0.567 0.224 C7 94J 3 94J C8 C4 C 0 1 Y N N 7.571 59.918 30.724 8.007 0.263 -0.158 C8 94J 4 94J C14 C5 C 0 1 Y N N 7.544 58.558 30.980 7.712 -0.573 0.902 C14 94J 5 94J C13 C6 C 0 1 Y N N 18.398 58.362 19.829 -8.462 0.564 0.185 C13 94J 6 94J C19 C7 C 0 1 Y N N 19.776 58.378 19.762 -8.840 1.185 1.362 C19 94J 7 94J C20 C8 C 0 1 Y N N 6.321 57.958 31.210 8.144 -1.887 0.888 C20 94J 8 94J C23 C9 C 0 1 Y N N 6.408 60.670 30.746 8.734 -0.214 -1.233 C23 94J 9 94J C24 C10 C 0 1 Y N N 18.376 60.589 18.901 -7.257 -1.081 1.440 C24 94J 10 94J C25 C11 C 0 1 Y N N 19.759 60.572 18.846 -7.635 -0.461 2.616 C25 94J 11 94J C26 C12 C 0 1 Y N N 5.200 60.040 30.979 9.166 -1.527 -1.248 C26 94J 12 94J C27 C13 C 0 1 N N N 10.027 60.096 25.417 2.579 0.652 -0.204 C27 94J 13 94J C28 C14 C 0 1 N N N 14.769 60.879 24.368 -2.284 -0.438 -0.577 C28 94J 14 94J C29 C15 C 0 1 Y N N 20.469 59.464 19.275 -8.424 0.673 2.578 C29 94J 15 94J C30 C16 C 0 1 Y N N 5.148 58.677 31.214 8.872 -2.364 -0.188 C30 94J 16 94J C31 C17 C 0 1 N N N 11.135 60.792 24.690 1.321 0.829 -1.057 C31 94J 17 94J C32 C18 C 0 1 N N N 13.544 60.051 24.694 -1.111 0.284 -1.243 C32 94J 18 94J C33 C19 C 0 1 N N N 12.442 60.774 25.445 0.147 0.107 -0.391 C33 94J 19 94J N17 N1 N 0 1 N N N 14.927 61.039 22.925 -3.488 -0.269 -1.394 N17 94J 20 94J N18 N2 N 0 1 N N N 9.664 60.811 26.593 3.702 1.343 -0.841 N18 94J 21 94J N3 N3 N 0 1 N N N 9.249 61.062 28.843 5.954 1.959 -0.852 N3 94J 22 94J N4 N4 N 0 1 N N N 15.484 60.390 20.766 -5.759 -0.671 -1.755 N4 94J 23 94J O10 O1 O 0 1 N N N 10.173 59.789 30.774 7.254 2.280 1.221 O10 94J 24 94J O11 O2 O 0 1 N N N 9.088 61.989 31.105 8.316 2.653 -1.011 O11 94J 25 94J O12 O3 O 0 1 N N N 15.465 60.209 18.332 -6.893 -2.707 -0.940 O12 94J 26 94J O15 O4 O 0 1 N N N 15.706 58.936 22.557 -4.703 -1.462 0.032 O15 94J 27 94J O16 O5 O 0 1 N N N 9.884 59.024 27.968 5.087 0.732 0.784 O16 94J 28 94J O9 O6 O 0 1 N N N 15.499 58.145 19.685 -8.156 -0.993 -2.250 O9 94J 29 94J S1 S1 S 0 1 N N N 15.942 59.485 19.471 -7.188 -1.357 -1.275 S1 94J 30 94J S2 S2 S 0 1 N N N 9.127 60.713 30.452 7.450 1.934 -0.144 S2 94J 31 94J CL21 CL1 CL 0 0 N N N 20.655 56.990 20.300 -9.836 2.606 1.314 CL21 94J 32 94J CL22 CL2 CL 0 0 N N N 6.263 56.250 31.510 7.774 -2.938 2.220 CL22 94J 33 94J H1 H1 H 0 1 N N N 8.456 57.980 30.999 7.144 -0.200 1.742 H1 94J 34 94J H2 H2 H 0 1 N N N 17.872 57.495 20.199 -8.787 0.964 -0.764 H2 94J 35 94J H3 H3 H 0 1 N N N 6.445 61.737 30.583 8.964 0.439 -2.062 H3 94J 36 94J H4 H4 H 0 1 N N N 17.826 61.450 18.552 -6.641 -1.967 1.470 H4 94J 37 94J H5 H5 H 0 1 N N N 20.289 61.432 18.465 -7.313 -0.863 3.566 H5 94J 38 94J H6 H6 H 0 1 N N N 4.287 60.617 30.978 9.734 -1.899 -2.088 H6 94J 39 94J H7 H7 H 0 1 N N N 9.152 60.023 24.755 2.408 1.073 0.787 H7 94J 40 94J H8 H8 H 0 1 N N N 10.359 59.086 25.698 2.809 -0.410 -0.112 H8 94J 41 94J H9 H9 H 0 1 N N N 15.660 60.377 24.773 -2.053 -1.499 -0.486 H9 94J 42 94J H10 H10 H 0 1 N N N 14.665 61.872 24.830 -2.454 -0.017 0.413 H10 94J 43 94J H11 H11 H 0 1 N N N 21.548 59.451 19.229 -8.718 1.158 3.498 H11 94J 44 94J H12 H12 H 0 1 N N N 4.203 58.187 31.397 9.210 -3.390 -0.199 H12 94J 45 94J H13 H13 H 0 1 N N N 11.284 60.295 23.720 1.090 1.890 -1.148 H13 94J 46 94J H14 H14 H 0 1 N N N 10.841 61.839 24.524 1.491 0.407 -2.047 H14 94J 47 94J H15 H15 H 0 1 N N N 13.123 59.684 23.747 -0.940 -0.138 -2.234 H15 94J 48 94J H16 H16 H 0 1 N N N 13.867 59.197 25.307 -1.342 1.345 -1.335 H16 94J 49 94J H17 H17 H 0 1 N N N 12.760 61.812 25.622 0.378 -0.954 -0.299 H17 94J 50 94J H18 H18 H 0 1 N N N 12.284 60.269 26.409 -0.023 0.528 0.600 H18 94J 51 94J H19 H19 H 0 1 N N N 14.690 61.918 22.510 -3.448 0.242 -2.218 H19 94J 52 94J H20 H20 H 0 1 N N N 9.428 61.780 26.520 3.569 1.815 -1.679 H20 94J 53 94J H21 H21 H 0 1 N N N 9.020 62.000 28.582 5.821 2.431 -1.689 H21 94J 54 94J H22 H22 H 0 1 N N N 15.239 61.336 20.553 -5.719 -0.161 -2.579 H22 94J 55 # 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 94J O12 S1 DOUB N N 1 94J C25 C24 DOUB Y N 2 94J C25 C29 SING Y N 3 94J C24 C7 SING Y N 4 94J C29 C19 DOUB Y N 5 94J C7 S1 SING N N 6 94J C7 C13 DOUB Y N 7 94J S1 O9 DOUB N N 8 94J S1 N4 SING N N 9 94J C19 C13 SING Y N 10 94J C19 CL21 SING N N 11 94J N4 C5 SING N N 12 94J C5 O15 DOUB N N 13 94J C5 N17 SING N N 14 94J N17 C28 SING N N 15 94J C28 C32 SING N N 16 94J C31 C27 SING N N 17 94J C31 C33 SING N N 18 94J C32 C33 SING N N 19 94J C27 N18 SING N N 20 94J N18 C6 SING N N 21 94J C6 O16 DOUB N N 22 94J C6 N3 SING N N 23 94J N3 S2 SING N N 24 94J S2 C8 SING N N 25 94J S2 O10 DOUB N N 26 94J S2 O11 DOUB N N 27 94J C8 C23 DOUB Y N 28 94J C8 C14 SING Y N 29 94J C23 C26 SING Y N 30 94J C26 C30 DOUB Y N 31 94J C14 C20 DOUB Y N 32 94J C20 C30 SING Y N 33 94J C20 CL22 SING N N 34 94J C14 H1 SING N N 35 94J C13 H2 SING N N 36 94J C23 H3 SING N N 37 94J C24 H4 SING N N 38 94J C25 H5 SING N N 39 94J C26 H6 SING N N 40 94J C27 H7 SING N N 41 94J C27 H8 SING N N 42 94J C28 H9 SING N N 43 94J C28 H10 SING N N 44 94J C29 H11 SING N N 45 94J C30 H12 SING N N 46 94J C31 H13 SING N N 47 94J C31 H14 SING N N 48 94J C32 H15 SING N N 49 94J C32 H16 SING N N 50 94J C33 H17 SING N N 51 94J C33 H18 SING N N 52 94J N17 H19 SING N N 53 94J N18 H20 SING N N 54 94J N3 H21 SING N N 55 94J N4 H22 SING N N 56 # 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 94J SMILES ACDLabs 12.01 "C(=O)(NCCCCCNC(=O)NS(c1cccc(c1)Cl)(=O)=O)NS(c2cc(Cl)ccc2)(=O)=O" 94J InChI InChI 1.03 "InChI=1S/C19H22Cl2N4O6S2/c20-14-6-4-8-16(12-14)32(28,29)24-18(26)22-10-2-1-3-11-23-19(27)25-33(30,31)17-9-5-7-15(21)13-17/h4-9,12-13H,1-3,10-11H2,(H2,22,24,26)(H2,23,25,27)" 94J InChIKey InChI 1.03 XAVDNDBFEDIDHP-UHFFFAOYSA-N 94J SMILES_CANONICAL CACTVS 3.385 "Clc1cccc(c1)[S](=O)(=O)NC(=O)NCCCCCNC(=O)N[S](=O)(=O)c2cccc(Cl)c2" 94J SMILES CACTVS 3.385 "Clc1cccc(c1)[S](=O)(=O)NC(=O)NCCCCCNC(=O)N[S](=O)(=O)c2cccc(Cl)c2" 94J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)Cl)S(=O)(=O)NC(=O)NCCCCCNC(=O)NS(=O)(=O)c2cccc(c2)Cl" 94J SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)Cl)S(=O)(=O)NC(=O)NCCCCCNC(=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 94J "SYSTEMATIC NAME" ACDLabs 12.01 "N,N'-(pentane-1,5-diyldicarbamoyl)bis(3-chlorobenzene-1-sulfonamide)" 94J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(3-chlorophenyl)sulfonyl-3-[5-[(3-chlorophenyl)sulfonylcarbamoylamino]pentyl]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 94J "Create component" 2017-04-03 RCSB 94J "Initial release" 2019-01-09 RCSB #