data_8SL # _chem_comp.id 8SL _chem_comp.name "3-[(4-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-4-(phenylmethyl)-1,2,4-triazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H25 N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-09 _chem_comp.pdbx_modified_date 2018-08-31 _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 367.508 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8SL _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 5YAW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 8SL C10 C1 C 0 1 N N N 33.669 -4.817 -6.178 6.375 -1.958 0.949 C10 8SL 1 8SL C13 C2 C 0 1 Y N N 31.316 -10.427 -4.178 1.263 2.725 0.673 C13 8SL 2 8SL C15 C3 C 0 1 Y N N 33.272 -10.955 -2.925 2.473 4.474 -0.426 C15 8SL 3 8SL C17 C4 C 0 1 Y N N 32.793 -8.734 -3.582 3.557 2.398 0.069 C17 8SL 4 8SL C20 C5 C 0 1 Y N N 27.341 -10.813 -9.965 -3.865 0.341 -1.225 C20 8SL 5 8SL C21 C6 C 0 1 Y N N 26.535 -10.709 -11.092 -5.175 0.689 -0.955 C21 8SL 6 8SL C22 C7 C 0 1 Y N N 25.324 -10.146 -10.983 -5.897 -0.017 -0.004 C22 8SL 7 8SL C24 C8 C 0 1 Y N N 25.685 -9.771 -8.621 -3.990 -1.411 0.406 C24 8SL 8 8SL C26 C9 C 0 1 N N N 23.175 -9.742 -11.992 -7.868 -0.447 1.255 C26 8SL 9 8SL N01 N1 N 0 1 Y N N 30.355 -8.673 -8.364 1.012 -1.676 -1.258 N01 8SL 10 8SL N02 N2 N 0 1 Y N N 31.545 -8.153 -8.380 2.270 -1.897 -1.399 N02 8SL 11 8SL C03 C10 C 0 1 Y N N 31.875 -7.889 -7.168 2.950 -1.166 -0.561 C03 8SL 12 8SL N04 N3 N 0 1 Y N N 30.858 -8.256 -6.361 2.050 -0.431 0.160 N04 8SL 13 8SL C05 C11 C 0 1 Y N N 29.933 -8.720 -7.127 0.819 -0.784 -0.314 C05 8SL 14 8SL S06 S1 S 0 1 N N N 28.448 -9.269 -6.566 -0.734 -0.161 0.236 S06 8SL 15 8SL C07 C12 C 0 1 N N N 33.232 -7.279 -6.766 4.449 -1.136 -0.414 C07 8SL 16 8SL C08 C13 C 0 1 N N N 33.485 -5.808 -7.290 4.871 -2.092 0.705 C08 8SL 17 8SL C09 C14 C 0 1 N N N 32.453 -5.291 -8.200 4.546 -3.530 0.296 C09 8SL 18 8SL C11 C15 C 0 1 N N N 30.713 -8.161 -4.934 2.345 0.535 1.221 C11 8SL 19 8SL C12 C16 C 0 1 Y N N 31.631 -9.162 -4.212 2.390 1.924 0.638 C12 8SL 20 8SL C14 C17 C 0 1 Y N N 32.154 -11.361 -3.536 1.304 3.999 0.138 C14 8SL 21 8SL C16 C18 C 0 1 Y N N 33.604 -9.640 -2.951 3.601 3.676 -0.455 C16 8SL 22 8SL C18 C19 C 0 1 N N N 27.853 -10.579 -7.595 -1.848 -1.090 -0.847 C18 8SL 23 8SL C19 C20 C 0 1 Y N N 26.943 -10.339 -8.742 -3.274 -0.709 -0.547 C19 8SL 24 8SL C23 C21 C 0 1 Y N N 24.884 -9.669 -9.712 -5.302 -1.070 0.675 C23 8SL 25 8SL O25 O1 O 0 1 N N N 24.536 -10.067 -12.207 -7.186 0.323 0.263 O25 8SL 26 8SL H1 H1 H 0 1 N N N 34.439 -5.184 -5.483 6.606 -0.933 1.240 H1 8SL 27 8SL H2 H2 H 0 1 N N N 33.984 -3.850 -6.597 6.675 -2.638 1.746 H2 8SL 28 8SL H3 H3 H 0 1 N N N 32.719 -4.690 -5.639 6.915 -2.207 0.036 H3 8SL 29 8SL H4 H4 H 0 1 N N N 30.403 -10.763 -4.647 0.350 2.353 1.114 H4 8SL 30 8SL H5 H5 H 0 1 N N N 33.904 -11.667 -2.416 2.505 5.470 -0.844 H5 8SL 31 8SL H6 H6 H 0 1 N N N 33.057 -7.687 -3.590 4.438 1.774 0.047 H6 8SL 32 8SL H7 H7 H 0 1 N N N 28.310 -11.281 -10.055 -3.304 0.887 -1.968 H7 8SL 33 8SL H8 H8 H 0 1 N N N 26.881 -11.078 -12.046 -5.636 1.509 -1.485 H8 8SL 34 8SL H9 H9 H 0 1 N N N 25.343 -9.411 -7.662 -3.526 -2.231 0.933 H9 8SL 35 8SL H10 H10 H 0 1 N N N 22.650 -9.702 -12.958 -8.885 -0.072 1.370 H10 8SL 36 8SL H11 H11 H 0 1 N N N 22.711 -10.509 -11.355 -7.899 -1.492 0.945 H11 8SL 37 8SL H12 H12 H 0 1 N N N 23.106 -8.763 -11.496 -7.340 -0.365 2.205 H12 8SL 38 8SL H13 H13 H 0 1 N N N 34.028 -7.925 -7.165 4.912 -1.446 -1.350 H13 8SL 39 8SL H14 H14 H 0 1 N N N 33.288 -7.264 -5.668 4.770 -0.124 -0.168 H14 8SL 40 8SL H15 H15 H 0 1 N N N 34.431 -5.842 -7.851 4.330 -1.842 1.618 H15 8SL 41 8SL H16 H16 H 0 1 N N N 32.715 -4.268 -8.509 5.014 -3.749 -0.664 H16 8SL 42 8SL H17 H17 H 0 1 N N N 32.390 -5.937 -9.088 4.927 -4.217 1.051 H17 8SL 43 8SL H18 H18 H 0 1 N N N 31.481 -5.281 -7.684 3.466 -3.648 0.209 H18 8SL 44 8SL H19 H19 H 0 1 N N N 30.973 -7.141 -4.614 1.568 0.486 1.984 H19 8SL 45 8SL H20 H20 H 0 1 N N N 29.668 -8.374 -4.665 3.310 0.298 1.670 H20 8SL 46 8SL H21 H21 H 0 1 N N N 31.892 -12.409 -3.538 0.423 4.623 0.161 H21 8SL 47 8SL H22 H22 H 0 1 N N N 34.512 -9.306 -2.472 4.517 4.051 -0.888 H22 8SL 48 8SL H23 H23 H 0 1 N N N 27.326 -11.277 -6.928 -1.620 -0.857 -1.887 H23 8SL 49 8SL H24 H24 H 0 1 N N N 28.745 -11.071 -8.010 -1.713 -2.158 -0.676 H24 8SL 50 8SL H25 H25 H 0 1 N N N 23.905 -9.223 -9.617 -5.862 -1.621 1.416 H25 8SL 51 # 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 8SL O25 C26 SING N N 1 8SL O25 C22 SING N N 2 8SL C21 C22 DOUB Y N 3 8SL C21 C20 SING Y N 4 8SL C22 C23 SING Y N 5 8SL C20 C19 DOUB Y N 6 8SL C23 C24 DOUB Y N 7 8SL C19 C24 SING Y N 8 8SL C19 C18 SING N N 9 8SL N02 N01 SING Y N 10 8SL N02 C03 DOUB Y N 11 8SL N01 C05 DOUB Y N 12 8SL C09 C08 SING N N 13 8SL C18 S06 SING N N 14 8SL C08 C07 SING N N 15 8SL C08 C10 SING N N 16 8SL C03 C07 SING N N 17 8SL C03 N04 SING Y N 18 8SL C05 S06 SING N N 19 8SL C05 N04 SING Y N 20 8SL N04 C11 SING N N 21 8SL C11 C12 SING N N 22 8SL C12 C13 DOUB Y N 23 8SL C12 C17 SING Y N 24 8SL C13 C14 SING Y N 25 8SL C17 C16 DOUB Y N 26 8SL C14 C15 DOUB Y N 27 8SL C16 C15 SING Y N 28 8SL C10 H1 SING N N 29 8SL C10 H2 SING N N 30 8SL C10 H3 SING N N 31 8SL C13 H4 SING N N 32 8SL C15 H5 SING N N 33 8SL C17 H6 SING N N 34 8SL C20 H7 SING N N 35 8SL C21 H8 SING N N 36 8SL C24 H9 SING N N 37 8SL C26 H10 SING N N 38 8SL C26 H11 SING N N 39 8SL C26 H12 SING N N 40 8SL C07 H13 SING N N 41 8SL C07 H14 SING N N 42 8SL C08 H15 SING N N 43 8SL C09 H16 SING N N 44 8SL C09 H17 SING N N 45 8SL C09 H18 SING N N 46 8SL C11 H19 SING N N 47 8SL C11 H20 SING N N 48 8SL C14 H21 SING N N 49 8SL C16 H22 SING N N 50 8SL C18 H23 SING N N 51 8SL C18 H24 SING N N 52 8SL C23 H25 SING N N 53 # 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 8SL InChI InChI 1.03 "InChI=1S/C21H25N3OS/c1-16(2)13-20-22-23-21(24(20)14-17-7-5-4-6-8-17)26-15-18-9-11-19(25-3)12-10-18/h4-12,16H,13-15H2,1-3H3" 8SL InChIKey InChI 1.03 WYMPXNJKMFASMX-UHFFFAOYSA-N 8SL SMILES_CANONICAL CACTVS 3.385 "COc1ccc(CSc2nnc(CC(C)C)n2Cc3ccccc3)cc1" 8SL SMILES CACTVS 3.385 "COc1ccc(CSc2nnc(CC(C)C)n2Cc3ccccc3)cc1" 8SL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)Cc1nnc(n1Cc2ccccc2)SCc3ccc(cc3)OC" 8SL SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)Cc1nnc(n1Cc2ccccc2)SCc3ccc(cc3)OC" # 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 8SL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[(4-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-4-(phenylmethyl)-1,2,4-triazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8SL "Create component" 2017-09-09 PDBJ 8SL "Initial release" 2018-09-05 RCSB #