data_7WL # _chem_comp.id 7WL _chem_comp.name "3-{[2-Ethoxy-5-(trifluoromethyl)benzyl]sulfanyl}-N-(phenylsulfonyl)thiophene-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H18 F3 N O4 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-27 _chem_comp.pdbx_modified_date 2017-07-21 _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 501.562 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7WL _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 5H08 _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 7WL C17 C1 C 0 1 Y N N 31.790 2.184 41.137 3.405 3.560 -0.290 C17 7WL 1 7WL C18 C2 C 0 1 Y N N 30.516 2.310 41.761 4.424 3.934 0.566 C18 7WL 2 7WL C19 C3 C 0 1 Y N N 30.261 1.724 43.005 5.498 3.089 0.772 C19 7WL 3 7WL C20 C4 C 0 1 Y N N 31.310 0.984 43.615 5.553 1.870 0.124 C20 7WL 4 7WL N1 N1 N 0 1 N N N 33.488 -1.585 43.062 3.859 -1.169 -0.581 N1 7WL 5 7WL F3 F1 F 0 1 N N N 24.132 -5.926 46.699 -6.748 1.057 -2.208 F3 7WL 6 7WL C8 C5 C 0 1 N N N 24.892 -6.409 45.716 -5.802 0.037 -2.052 C8 7WL 7 7WL F1 F2 F 0 1 N N N 24.843 -5.538 44.701 -6.458 -1.192 -1.930 F1 7WL 8 7WL F2 F3 F 0 1 N N N 24.439 -7.610 45.375 -4.960 0.007 -3.168 F2 7WL 9 7WL C1 C6 C 0 1 Y N N 26.331 -6.472 46.146 -4.985 0.296 -0.812 C1 7WL 10 7WL C2 C7 C 0 1 Y N N 27.341 -6.280 45.188 -3.978 -0.581 -0.454 C2 7WL 11 7WL C6 C8 C 0 1 Y N N 26.673 -6.721 47.484 -5.240 1.413 -0.039 C6 7WL 12 7WL C5 C9 C 0 1 Y N N 28.010 -6.757 47.838 -4.491 1.653 1.098 C5 7WL 13 7WL C4 C10 C 0 1 Y N N 29.025 -6.539 46.891 -3.484 0.772 1.462 C4 7WL 14 7WL O1 O1 O 0 1 N N N 30.373 -6.542 47.192 -2.747 1.005 2.580 O1 7WL 15 7WL C7 C11 C 0 1 N N N 30.846 -6.938 48.486 -3.063 2.178 3.332 C7 7WL 16 7WL C21 C12 C 0 1 N N N 32.312 -7.346 48.408 -2.135 2.271 4.545 C21 7WL 17 7WL C3 C13 C 0 1 Y N N 28.673 -6.298 45.566 -3.227 -0.346 0.681 C3 7WL 18 7WL C9 C14 C 0 1 N N N 29.688 -6.091 44.483 -2.130 -1.303 1.071 C9 7WL 19 7WL S1 S1 S 0 1 N N N 30.325 -4.407 44.285 -0.572 -0.783 0.301 S1 7WL 20 7WL C10 C15 C 0 1 Y N N 31.626 -4.679 43.152 0.573 -1.999 0.862 C10 7WL 21 7WL C11 C16 C 0 1 Y N N 31.928 -5.831 42.444 0.226 -3.050 1.692 C11 7WL 22 7WL C12 C17 C 0 1 Y N N 33.065 -5.706 41.662 1.227 -3.872 2.012 C12 7WL 23 7WL S2 S2 S 0 1 Y N N 33.784 -4.135 41.768 2.689 -3.379 1.285 S2 7WL 24 7WL C13 C18 C 0 1 Y N N 32.512 -3.672 42.889 1.904 -2.007 0.516 C13 7WL 25 7WL C14 C19 C 0 1 N N N 32.455 -2.364 43.449 2.541 -1.059 -0.319 C14 7WL 26 7WL O2 O2 O 0 1 N N N 31.614 -1.953 44.246 1.898 -0.144 -0.803 O2 7WL 27 7WL S3 S3 S 0 1 N N N 33.789 -0.104 43.797 4.604 -0.059 -1.558 S3 7WL 28 7WL O4 O3 O 0 1 N N N 35.164 0.223 43.379 5.976 -0.426 -1.608 O4 7WL 29 7WL O3 O4 O 0 1 N N N 33.436 -0.135 45.211 3.790 0.065 -2.717 O3 7WL 30 7WL C15 C20 C 0 1 Y N N 32.570 0.866 42.990 4.534 1.495 -0.732 C15 7WL 31 7WL C16 C21 C 0 1 Y N N 32.837 1.450 41.741 3.460 2.341 -0.939 C16 7WL 32 7WL H1 H1 H 0 1 N N N 31.960 2.659 40.182 2.563 4.218 -0.448 H1 7WL 33 7WL H2 H2 H 0 1 N N N 29.734 2.867 41.266 4.380 4.887 1.072 H2 7WL 34 7WL H3 H3 H 0 1 N N N 29.300 1.830 43.486 6.294 3.382 1.441 H3 7WL 35 7WL H4 H4 H 0 1 N N N 31.141 0.506 44.569 6.392 1.210 0.285 H4 7WL 36 7WL H5 H5 H 0 1 N N N 34.086 -1.896 42.323 4.370 -1.897 -0.196 H5 7WL 37 7WL H6 H6 H 0 1 N N N 27.077 -6.118 44.153 -3.779 -1.451 -1.062 H6 7WL 38 7WL H7 H7 H 0 1 N N N 25.905 -6.882 48.226 -6.024 2.099 -0.323 H7 7WL 39 7WL H8 H8 H 0 1 N N N 28.279 -6.957 48.865 -4.690 2.526 1.702 H8 7WL 40 7WL H9 H9 H 0 1 N N N 30.740 -6.095 49.185 -2.931 3.059 2.705 H9 7WL 41 7WL H10 H10 H 0 1 N N N 30.250 -7.790 48.846 -4.098 2.124 3.670 H10 7WL 42 7WL H11 H11 H 0 1 N N N 32.663 -7.647 49.406 -2.267 1.390 5.173 H11 7WL 43 7WL H12 H12 H 0 1 N N N 32.421 -8.190 47.711 -1.100 2.325 4.207 H12 7WL 44 7WL H13 H13 H 0 1 N N N 32.911 -6.495 48.050 -2.377 3.166 5.119 H13 7WL 45 7WL H14 H14 H 0 1 N N N 29.225 -6.388 43.530 -2.017 -1.303 2.155 H14 7WL 46 7WL H15 H15 H 0 1 N N N 30.543 -6.749 44.696 -2.386 -2.306 0.732 H15 7WL 47 7WL H16 H16 H 0 1 N N N 31.338 -6.734 42.496 -0.781 -3.194 2.054 H16 7WL 48 7WL H17 H17 H 0 1 N N N 33.461 -6.504 41.051 1.125 -4.737 2.650 H17 7WL 49 7WL H18 H18 H 0 1 N N N 33.799 1.343 41.263 2.664 2.048 -1.608 H18 7WL 50 # 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 7WL C17 C16 DOUB Y N 1 7WL C17 C18 SING Y N 2 7WL C12 S2 SING Y N 3 7WL C12 C11 DOUB Y N 4 7WL C16 C15 SING Y N 5 7WL C18 C19 DOUB Y N 6 7WL S2 C13 SING Y N 7 7WL C11 C10 SING Y N 8 7WL C13 C10 DOUB Y N 9 7WL C13 C14 SING N N 10 7WL C15 C20 DOUB Y N 11 7WL C15 S3 SING N N 12 7WL C19 C20 SING Y N 13 7WL N1 C14 SING N N 14 7WL N1 S3 SING N N 15 7WL C10 S1 SING N N 16 7WL O4 S3 DOUB N N 17 7WL C14 O2 DOUB N N 18 7WL S3 O3 DOUB N N 19 7WL S1 C9 SING N N 20 7WL C9 C3 SING N N 21 7WL F1 C8 SING N N 22 7WL C2 C3 DOUB Y N 23 7WL C2 C1 SING Y N 24 7WL F2 C8 SING N N 25 7WL C3 C4 SING Y N 26 7WL C8 C1 SING N N 27 7WL C8 F3 SING N N 28 7WL C1 C6 DOUB Y N 29 7WL C4 O1 SING N N 30 7WL C4 C5 DOUB Y N 31 7WL O1 C7 SING N N 32 7WL C6 C5 SING Y N 33 7WL C21 C7 SING N N 34 7WL C17 H1 SING N N 35 7WL C18 H2 SING N N 36 7WL C19 H3 SING N N 37 7WL C20 H4 SING N N 38 7WL N1 H5 SING N N 39 7WL C2 H6 SING N N 40 7WL C6 H7 SING N N 41 7WL C5 H8 SING N N 42 7WL C7 H9 SING N N 43 7WL C7 H10 SING N N 44 7WL C21 H11 SING N N 45 7WL C21 H12 SING N N 46 7WL C21 H13 SING N N 47 7WL C9 H14 SING N N 48 7WL C9 H15 SING N N 49 7WL C11 H16 SING N N 50 7WL C12 H17 SING N N 51 7WL C16 H18 SING N N 52 # 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 7WL InChI InChI 1.03 "InChI=1S/C21H18F3NO4S3/c1-2-29-17-9-8-15(21(22,23)24)12-14(17)13-31-18-10-11-30-19(18)20(26)25-32(27,28)16-6-4-3-5-7-16/h3-12H,2,13H2,1H3,(H,25,26)" 7WL InChIKey InChI 1.03 AKXBLDKCMACKRY-UHFFFAOYSA-N 7WL SMILES_CANONICAL CACTVS 3.385 "CCOc1ccc(cc1CSc2ccsc2C(=O)N[S](=O)(=O)c3ccccc3)C(F)(F)F" 7WL SMILES CACTVS 3.385 "CCOc1ccc(cc1CSc2ccsc2C(=O)N[S](=O)(=O)c3ccccc3)C(F)(F)F" 7WL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOc1ccc(cc1CSc2ccsc2C(=O)NS(=O)(=O)c3ccccc3)C(F)(F)F" 7WL SMILES "OpenEye OEToolkits" 2.0.6 "CCOc1ccc(cc1CSc2ccsc2C(=O)NS(=O)(=O)c3ccccc3)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 7WL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[[2-ethoxy-5-(trifluoromethyl)phenyl]methylsulfanyl]-~{N}-(phenylsulfonyl)thiophene-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7WL "Create component" 2017-01-27 RCSB 7WL "Modify name" 2017-01-30 PDBJ 7WL "Initial release" 2017-07-26 RCSB #