data_R15 # _chem_comp.id R15 _chem_comp.name "N,N'-(heptane-1,7-diyldicarbamoyl)bis(3-chlorobenzenesulfonamide)" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C21 H26 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 2008-04-09 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 565.490 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R15 _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 2JJK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 R15 S1 S1 S 0 1 N N N 8.743 59.974 30.423 8.743 59.974 30.423 S1 R15 1 R15 S2 S2 S 0 1 N N N 16.985 59.047 19.494 16.985 59.047 19.494 S2 R15 2 R15 N3 N3 N 0 1 N N N 16.459 60.007 20.802 16.459 60.007 20.802 N3 R15 3 R15 N5 N5 N 0 1 N N N 8.854 60.312 28.785 8.854 60.312 28.785 N5 R15 4 R15 C7 C7 C 0 1 N N N 9.195 59.304 27.889 9.195 59.304 27.889 C7 R15 5 R15 C8 C8 C 0 1 N N N 16.552 59.533 22.111 16.552 59.533 22.111 C8 R15 6 R15 C9 C9 C 0 1 Y N N 7.249 59.071 30.721 7.249 59.071 30.721 C9 R15 7 R15 C10 C10 C 0 1 Y N N 18.743 58.853 19.483 18.743 58.853 19.483 C10 R15 8 R15 O11 O11 O 0 1 N N N 9.890 59.143 30.769 9.890 59.143 30.769 O11 R15 9 R15 O12 O12 O 0 1 N N N 16.401 57.728 19.638 16.401 57.728 19.638 O12 R15 10 R15 O13 O13 O 0 1 N N N 16.669 59.781 18.263 16.669 59.781 18.263 O13 R15 11 R15 O14 O14 O 0 1 N N N 8.675 61.243 31.185 8.675 61.243 31.185 O14 R15 12 R15 C15 C15 C 0 1 Y N N 7.299 57.695 30.918 7.299 57.695 30.918 C15 R15 13 R15 C17 C17 C 0 1 Y N N 19.327 57.644 19.871 19.327 57.644 19.871 C17 R15 14 R15 O19 O19 O 0 1 N N N 9.402 58.126 28.225 9.402 58.126 28.225 O19 R15 15 R15 O20 O20 O 0 1 N N N 17.014 58.394 22.391 17.014 58.394 22.391 O20 R15 16 R15 N21 N21 N 0 1 N N N 9.250 59.765 26.593 9.250 59.765 26.593 N21 R15 17 R15 N22 N22 N 0 1 N N N 16.090 60.442 23.059 16.090 60.442 23.059 N22 R15 18 R15 C23 C23 C 0 1 Y N N 6.130 56.990 31.151 6.130 56.990 31.151 C23 R15 19 R15 C24 C24 C 0 1 Y N N 20.706 57.520 19.841 20.706 57.520 19.841 C24 R15 20 R15 CL25 CL25 CL 0 0 N N N 6.216 55.275 31.394 6.216 55.275 31.394 CL25 R15 21 R15 CL26 CL26 CL 0 0 N N N 21.452 56.018 20.310 21.452 56.018 20.310 CL26 R15 22 R15 C27 C27 C 0 1 Y N N 6.029 59.723 30.766 6.029 59.723 30.766 C27 R15 23 R15 C29 C29 C 0 1 Y N N 19.531 59.914 19.050 19.531 59.914 19.050 C29 R15 24 R15 C31 C31 C 0 1 Y N N 4.854 59.022 31.014 4.854 59.022 31.014 C31 R15 25 R15 C33 C33 C 0 1 Y N N 20.906 59.784 19.037 20.906 59.784 19.037 C33 R15 26 R15 C41 C41 C 0 1 Y N N 4.911 57.644 31.203 4.911 57.644 31.203 C41 R15 27 R15 C43 C43 C 0 1 Y N N 21.492 58.585 19.429 21.492 58.585 19.429 C43 R15 28 R15 C35 C35 C 0 1 N N N 16.094 60.134 24.484 16.094 60.134 24.484 C35 R15 29 R15 C38 C38 C 0 1 N N N 9.958 59.016 25.560 9.958 59.016 25.560 C38 R15 30 R15 C45 C45 C 0 1 N N N 15.064 59.038 24.782 15.064 59.038 24.782 C45 R15 31 R15 C48 C48 C 0 1 N N N 11.465 58.977 25.837 11.465 58.977 25.837 C48 R15 32 R15 C51 C51 C 0 1 N N N 14.410 59.203 26.156 14.410 59.203 26.156 C51 R15 33 R15 C54 C54 C 0 1 N N N 12.170 60.296 25.503 12.170 60.296 25.503 C54 R15 34 R15 C57 C57 C 0 1 N N N 13.499 60.429 26.254 13.499 60.429 26.254 C57 R15 35 R15 H5 H5 H 0 1 N N N 8.675 61.238 28.452 8.675 61.238 28.452 H5 R15 36 R15 H3 H3 H 0 1 N N N 16.081 60.917 20.629 16.081 60.917 20.629 H3 R15 37 R15 H21 H21 H 0 1 N N N 8.798 60.625 26.356 8.798 60.625 26.356 H21 R15 38 R15 H22 H22 H 0 1 N N N 15.746 61.330 22.754 15.746 61.330 22.754 H22 R15 39 R15 H15 H15 H 0 1 N N N 8.247 57.178 30.889 8.247 57.178 30.889 H15 R15 40 R15 H27 H27 H 0 1 N N N 5.989 60.790 30.606 5.989 60.790 30.606 H27 R15 41 R15 H17 H17 H 0 1 N N N 18.711 56.817 20.190 18.711 56.817 20.190 H17 R15 42 R15 H29 H29 H 0 1 N N N 19.070 60.835 18.725 19.070 60.835 18.726 H29 R15 43 R15 H381 1H38 H 0 0 N N N 9.573 57.986 25.540 9.573 57.986 25.540 H381 R15 44 R15 H382 2H38 H 0 0 N N N 9.794 59.514 24.593 9.794 59.514 24.593 H382 R15 45 R15 H351 1H35 H 0 0 N N N 17.094 59.784 24.778 17.094 59.784 24.778 H351 R15 46 R15 H352 2H35 H 0 0 N N N 15.835 61.040 25.052 15.835 61.040 25.052 H352 R15 47 R15 H41 H41 H 0 1 N N N 4.005 57.086 31.390 4.005 57.086 31.390 H41 R15 48 R15 H43 H43 H 0 1 N N N 22.567 58.483 19.412 22.567 58.483 19.412 H43 R15 49 R15 H31 H31 H 0 1 N N N 3.908 59.541 31.059 3.908 59.541 31.059 H31 R15 50 R15 H33 H33 H 0 1 N N N 21.525 60.612 18.723 21.525 60.612 18.723 H33 R15 51 R15 H451 1H45 H 0 0 N N N 14.277 59.082 24.015 14.277 59.082 24.015 H451 R15 52 R15 H452 2H45 H 0 0 N N N 15.591 58.072 24.776 15.591 58.072 24.776 H452 R15 53 R15 H481 1H48 H 0 0 N N N 11.614 58.767 26.906 11.614 58.766 26.906 H481 R15 54 R15 H482 2H48 H 0 0 N N N 11.899 58.198 25.194 11.899 58.198 25.194 H482 R15 55 R15 H511 1H51 H 0 0 N N N 13.803 58.308 26.357 13.803 58.308 26.357 H511 R15 56 R15 H512 2H51 H 0 0 N N N 15.219 59.339 26.888 15.219 59.339 26.889 H512 R15 57 R15 H541 1H54 H 0 0 N N N 12.369 60.327 24.422 12.369 60.327 24.422 H541 R15 58 R15 H542 2H54 H 0 0 N N N 11.515 61.125 25.809 11.515 61.125 25.809 H542 R15 59 R15 H571 1H57 H 0 0 N N N 13.270 60.594 27.317 13.270 60.594 27.317 H571 R15 60 R15 H572 2H57 H 0 0 N N N 14.043 61.264 25.788 14.043 61.264 25.788 H572 R15 61 # 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 R15 S1 N5 SING N N 1 R15 S1 C9 SING N N 2 R15 S1 O11 DOUB N N 3 R15 S1 O14 DOUB N N 4 R15 S2 N3 SING N N 5 R15 S2 C10 SING N N 6 R15 S2 O12 DOUB N N 7 R15 S2 O13 DOUB N N 8 R15 N3 C8 SING N N 9 R15 N5 C7 SING N N 10 R15 C7 O19 DOUB N N 11 R15 C7 N21 SING N N 12 R15 C8 O20 DOUB N N 13 R15 C8 N22 SING N N 14 R15 C9 C15 SING Y N 15 R15 C9 C27 DOUB Y N 16 R15 C10 C17 SING Y N 17 R15 C10 C29 DOUB Y N 18 R15 C15 C23 DOUB Y N 19 R15 C17 C24 DOUB Y N 20 R15 N21 C38 SING N N 21 R15 N22 C35 SING N N 22 R15 C23 CL25 SING N N 23 R15 C23 C41 SING Y N 24 R15 C24 CL26 SING N N 25 R15 C24 C43 SING Y N 26 R15 C27 C31 SING Y N 27 R15 C29 C33 SING Y N 28 R15 C31 C41 DOUB Y N 29 R15 C33 C43 DOUB Y N 30 R15 C35 C45 SING N N 31 R15 C38 C48 SING N N 32 R15 C45 C51 SING N N 33 R15 C48 C54 SING N N 34 R15 C51 C57 SING N N 35 R15 C54 C57 SING N N 36 R15 N5 H5 SING N N 37 R15 N3 H3 SING N N 38 R15 N21 H21 SING N N 39 R15 N22 H22 SING N N 40 R15 C15 H15 SING N N 41 R15 C27 H27 SING N N 42 R15 C17 H17 SING N N 43 R15 C29 H29 SING N N 44 R15 C38 H381 SING N N 45 R15 C38 H382 SING N N 46 R15 C35 H351 SING N N 47 R15 C35 H352 SING N N 48 R15 C41 H41 SING N N 49 R15 C43 H43 SING N N 50 R15 C31 H31 SING N N 51 R15 C33 H33 SING N N 52 R15 C45 H451 SING N N 53 R15 C45 H452 SING N N 54 R15 C48 H481 SING N N 55 R15 C48 H482 SING N N 56 R15 C51 H511 SING N N 57 R15 C51 H512 SING N N 58 R15 C54 H541 SING N N 59 R15 C54 H542 SING N N 60 R15 C57 H571 SING N N 61 R15 C57 H572 SING N N 62 # 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 R15 SMILES ACDLabs 10.04 "O=S(=O)(c1cc(Cl)ccc1)NC(=O)NCCCCCCCNC(=O)NS(=O)(=O)c2cccc(Cl)c2" R15 SMILES_CANONICAL CACTVS 3.341 "Clc1cccc(c1)[S](=O)(=O)NC(=O)NCCCCCCCNC(=O)N[S](=O)(=O)c2cccc(Cl)c2" R15 SMILES CACTVS 3.341 "Clc1cccc(c1)[S](=O)(=O)NC(=O)NCCCCCCCNC(=O)N[S](=O)(=O)c2cccc(Cl)c2" R15 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)Cl)S(=O)(=O)NC(=O)NCCCCCCCNC(=O)NS(=O)(=O)c2cccc(c2)Cl" R15 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)Cl)S(=O)(=O)NC(=O)NCCCCCCCNC(=O)NS(=O)(=O)c2cccc(c2)Cl" R15 InChI InChI 1.03 "InChI=1S/C21H26Cl2N4O6S2/c22-16-8-6-10-18(14-16)34(30,31)26-20(28)24-12-4-2-1-3-5-13-25-21(29)27-35(32,33)19-11-7-9-17(23)15-19/h6-11,14-15H,1-5,12-13H2,(H2,24,26,28)(H2,25,27,29)" R15 InChIKey InChI 1.03 WYYQITAYQRQOJA-UHFFFAOYSA-N # 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 R15 "SYSTEMATIC NAME" ACDLabs 10.04 "N,N'-(heptane-1,7-diyldicarbamoyl)bis(3-chlorobenzenesulfonamide)" R15 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-(3-chlorophenyl)sulfonyl-3-[7-[(3-chlorophenyl)sulfonylcarbamoylamino]heptyl]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 R15 "Create component" 2008-04-09 EBI R15 "Modify aromatic_flag" 2011-06-04 RCSB R15 "Modify descriptor" 2011-06-04 RCSB #