data_KHS # _chem_comp.id KHS _chem_comp.name "N-{2-[(2-chlorophenyl)sulfanyl]ethyl}-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 Cl F3 N2 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-07 _chem_comp.pdbx_modified_date 2019-11-08 _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 466.925 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KHS _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 6NB1 _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 KHS CLB CL1 CL 0 0 N N N 176.588 67.729 20.280 8.474 1.113 -0.046 CLBC KHS 1 KHS CBB C1 C 0 1 Y N N 177.489 69.160 19.961 7.844 -0.504 -0.013 CBB KHS 2 KHS CBA C2 C 0 1 Y N N 178.863 69.121 20.152 8.707 -1.584 -0.001 CBA KHS 3 KHS CAW C3 C 0 1 Y N N 179.633 70.249 19.905 8.205 -2.872 0.026 CAW KHS 4 KHS CAX C4 C 0 1 Y N N 179.026 71.421 19.467 6.838 -3.086 0.040 CAX KHS 5 KHS CAY C5 C 0 1 Y N N 177.652 71.465 19.272 5.970 -2.012 0.028 CAY KHS 6 KHS CAZ C6 C 0 1 Y N N 176.874 70.339 19.524 6.469 -0.716 0.007 CAZ KHS 7 KHS SAV S1 S 0 1 N N N 175.122 70.421 19.248 5.365 0.657 -0.009 SAV KHS 8 KHS CAU C7 C 0 1 N N N 174.883 72.190 18.833 3.732 -0.134 0.008 CAU KHS 9 KHS CAT C8 C 0 1 N N N 174.590 72.994 20.093 2.644 0.942 -0.004 CAT KHS 10 KHS NAS N1 N 0 1 N N N 174.138 74.370 19.826 1.326 0.304 0.010 NAS KHS 11 KHS CAQ C9 C 0 1 N N N 173.011 74.698 19.168 0.210 1.061 0.003 CAQ KHS 12 KHS OAR O1 O 0 1 N N N 172.214 73.895 18.681 0.299 2.270 -0.015 OAR KHS 13 KHS CAO C10 C 0 1 N N N 172.760 76.205 19.093 -1.146 0.404 0.017 CAO KHS 14 KHS CAP C11 C 0 1 N N N 173.989 76.943 19.623 -1.295 -0.485 -1.218 CAP KHS 15 KHS CAN C12 C 0 1 N N N 171.543 76.543 19.953 -1.286 -0.449 1.280 CAN KHS 16 KHS SAL S2 S 0 1 N N N 172.426 76.780 17.263 -2.435 1.680 0.003 SAL KHS 17 KHS OAM O2 O 0 1 N N N 171.130 76.155 16.738 -2.441 2.397 1.230 OAM KHS 18 KHS OAK O3 O 0 1 N N N 173.603 76.343 16.392 -2.449 2.361 -1.244 OAK KHS 19 KHS CAJ C13 C 0 1 Y N N 172.309 78.508 17.207 -3.948 0.776 0.022 CAJ KHS 20 KHS NAI N2 N 0 1 Y N N 173.339 79.204 16.701 -4.509 0.421 -1.118 NAI KHS 21 KHS CAE C14 C 0 1 Y N N 173.294 80.597 16.637 -5.640 -0.256 -1.152 CAE KHS 22 KHS CAF C15 C 0 1 Y N N 172.169 81.253 17.108 -6.283 -0.619 0.016 CAF KHS 23 KHS CAC C16 C 0 1 N N N 172.116 82.627 17.047 -7.575 -1.392 -0.032 CAC KHS 24 KHS FAA F1 F 0 1 N N N 172.906 83.050 16.086 -8.585 -0.654 0.594 FAA KHS 25 KHS FAD F2 F 0 1 N N N 172.507 83.140 18.215 -7.928 -1.628 -1.365 FAD KHS 26 KHS FAB F3 F 0 1 N N N 170.938 82.966 16.800 -7.412 -2.614 0.630 FAB KHS 27 KHS CAG C17 C 0 1 Y N N 171.099 80.538 17.635 -5.723 -0.262 1.234 CAG KHS 28 KHS CAH C18 C 0 1 Y N N 171.172 79.153 17.686 -4.530 0.444 1.230 CAH KHS 29 KHS H1 H1 H 0 1 N N N 179.334 68.211 20.494 9.774 -1.421 -0.013 H1 KHS 30 KHS H2 H2 H 0 1 N N N 180.702 70.217 20.053 8.882 -3.714 0.036 H2 KHS 31 KHS H3 H3 H 0 1 N N N 179.625 72.300 19.278 6.450 -4.093 0.061 H3 KHS 32 KHS H4 H4 H 0 1 N N N 177.186 72.375 18.924 4.903 -2.180 0.038 H4 KHS 33 KHS H5 H5 H 0 1 N N N 175.797 72.578 18.359 3.625 -0.767 -0.872 H5 KHS 34 KHS H6 H6 H 0 1 N N N 174.038 72.288 18.135 3.632 -0.741 0.907 H6 KHS 35 KHS H7 H7 H 0 1 N N N 173.804 72.475 20.661 2.750 1.576 0.877 H7 KHS 36 KHS H8 H8 H 0 1 N N N 175.509 73.041 20.696 2.744 1.550 -0.903 H8 KHS 37 KHS H9 H9 H 0 1 N N N 174.712 75.118 20.159 1.255 -0.663 0.024 H9 KHS 38 KHS H10 H10 H 0 1 N N N 174.189 76.627 20.657 -0.520 -1.252 -1.210 H10 KHS 39 KHS H11 H11 H 0 1 N N N 174.859 76.706 18.993 -2.276 -0.960 -1.208 H11 KHS 40 KHS H12 H12 H 0 1 N N N 173.804 78.027 19.600 -1.195 0.122 -2.118 H12 KHS 41 KHS H13 H13 H 0 1 N N N 171.725 76.221 20.989 -1.180 0.185 2.160 H13 KHS 42 KHS H14 H14 H 0 1 N N N 171.370 77.629 19.932 -2.267 -0.924 1.290 H14 KHS 43 KHS H15 H15 H 0 1 N N N 170.658 76.023 19.557 -0.511 -1.215 1.288 H15 KHS 44 KHS H16 H16 H 0 1 N N N 174.123 81.155 16.227 -6.069 -0.529 -2.105 H16 KHS 45 KHS H17 H17 H 0 1 N N N 170.223 81.054 18.000 -6.203 -0.532 2.163 H17 KHS 46 KHS H18 H18 H 0 1 N N N 170.353 78.580 18.094 -4.063 0.734 2.160 H18 KHS 47 # # 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 KHS FAA CAC SING N N 1 KHS OAK SAL DOUB N N 2 KHS CAE NAI DOUB Y N 3 KHS CAE CAF SING Y N 4 KHS NAI CAJ SING Y N 5 KHS OAM SAL DOUB N N 6 KHS FAB CAC SING N N 7 KHS CAC CAF SING N N 8 KHS CAC FAD SING N N 9 KHS CAF CAG DOUB Y N 10 KHS CAJ SAL SING N N 11 KHS CAJ CAH DOUB Y N 12 KHS SAL CAO SING N N 13 KHS CAG CAH SING Y N 14 KHS OAR CAQ DOUB N N 15 KHS CAU SAV SING N N 16 KHS CAU CAT SING N N 17 KHS CAO CAQ SING N N 18 KHS CAO CAP SING N N 19 KHS CAO CAN SING N N 20 KHS CAQ NAS SING N N 21 KHS SAV CAZ SING N N 22 KHS CAY CAX DOUB Y N 23 KHS CAY CAZ SING Y N 24 KHS CAX CAW SING Y N 25 KHS CAZ CBB DOUB Y N 26 KHS NAS CAT SING N N 27 KHS CAW CBA DOUB Y N 28 KHS CBB CBA SING Y N 29 KHS CBB CLB SING N N 30 KHS CBA H1 SING N N 31 KHS CAW H2 SING N N 32 KHS CAX H3 SING N N 33 KHS CAY H4 SING N N 34 KHS CAU H5 SING N N 35 KHS CAU H6 SING N N 36 KHS CAT H7 SING N N 37 KHS CAT H8 SING N N 38 KHS NAS H9 SING N N 39 KHS CAP H10 SING N N 40 KHS CAP H11 SING N N 41 KHS CAP H12 SING N N 42 KHS CAN H13 SING N N 43 KHS CAN H14 SING N N 44 KHS CAN H15 SING N N 45 KHS CAE H16 SING N N 46 KHS CAG H17 SING N N 47 KHS CAH H18 SING N N 48 # # 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 KHS SMILES ACDLabs 12.01 "Clc1ccccc1SCCNC(=O)C(C)(C)S(=O)(=O)c2ccc(cn2)C(F)(F)F" KHS InChI InChI 1.03 "InChI=1S/C18H18ClF3N2O3S2/c1-17(2,16(25)23-9-10-28-14-6-4-3-5-13(14)19)29(26,27)15-8-7-12(11-24-15)18(20,21)22/h3-8,11H,9-10H2,1-2H3,(H,23,25)" KHS InChIKey InChI 1.03 OUZIIFOEMPAZKX-UHFFFAOYSA-N KHS SMILES_CANONICAL CACTVS 3.385 "CC(C)(C(=O)NCCSc1ccccc1Cl)[S](=O)(=O)c2ccc(cn2)C(F)(F)F" KHS SMILES CACTVS 3.385 "CC(C)(C(=O)NCCSc1ccccc1Cl)[S](=O)(=O)c2ccc(cn2)C(F)(F)F" KHS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C(=O)NCCSc1ccccc1Cl)S(=O)(=O)c2ccc(cn2)C(F)(F)F" KHS SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C(=O)NCCSc1ccccc1Cl)S(=O)(=O)c2ccc(cn2)C(F)(F)F" # # 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 KHS "SYSTEMATIC NAME" ACDLabs 12.01 "N-{2-[(2-chlorophenyl)sulfanyl]ethyl}-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}propanamide" KHS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[2-(2-chlorophenyl)sulfanylethyl]-2-methyl-2-[5-(trifluoromethyl)pyridin-2-yl]sulfonyl-propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KHS "Create component" 2018-12-07 RCSB KHS "Initial release" 2019-11-13 RCSB ##