data_DY3 # _chem_comp.id DY3 _chem_comp.name "3-[5-methylsulfanyl-4-(3,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H21 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 2019-09-18 _chem_comp.pdbx_modified_date 2020-05-22 _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 291.412 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DY3 _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 6KYA _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 DY3 N1 N1 N 0 1 Y N N -64.781 -0.818 -28.757 -1.061 0.118 0.301 N1 DY3 1 DY3 C2 C1 C 0 1 Y N N -62.984 -2.151 -29.556 0.649 -0.963 -1.023 C2 DY3 2 DY3 C4 C2 C 0 1 Y N N -63.997 -1.193 -29.754 0.203 -0.480 0.200 C4 DY3 3 DY3 C5 C3 C 0 1 Y N N -62.162 -1.945 -31.869 2.698 -1.660 0.002 C5 DY3 4 DY3 C C4 C 0 1 Y N N -64.245 -0.160 -27.754 -1.337 1.425 0.603 C DY3 5 DY3 C6 C5 C 0 1 Y N N -64.064 -0.585 -31.008 1.011 -0.591 1.323 C6 DY3 6 DY3 O O1 O 0 1 N N N -61.537 3.507 -27.900 1.458 4.957 -1.317 O DY3 7 DY3 C11 C6 C 0 1 N N N -62.693 2.650 -28.007 1.089 4.303 -0.101 C11 DY3 8 DY3 C10 C7 C 0 1 N N N -62.716 1.579 -26.920 0.066 3.206 -0.402 C10 DY3 9 DY3 C9 C8 C 0 1 N N N -62.791 0.196 -27.539 -0.329 2.505 0.900 C9 DY3 10 DY3 C1 C9 C 0 1 Y N N -66.070 -0.929 -28.602 -2.277 -0.481 0.111 C1 DY3 11 DY3 S S1 S 0 1 N N N -67.254 -1.680 -29.604 -2.560 -2.170 -0.304 S DY3 12 DY3 C8 C10 C 0 1 N N N -66.714 -1.732 -31.242 -4.368 -2.177 -0.375 C8 DY3 13 DY3 N2 N2 N 0 1 Y N N -66.457 -0.395 -27.451 -3.192 0.442 0.297 N2 DY3 14 DY3 N N3 N 0 1 Y N N -65.268 0.115 -26.923 -2.633 1.562 0.586 N DY3 15 DY3 C7 C11 C 0 1 Y N N -63.209 -0.932 -32.051 2.256 -1.180 1.222 C7 DY3 16 DY3 C13 C12 C 0 1 N N N -63.367 -0.266 -33.382 3.137 -1.295 2.439 C13 DY3 17 DY3 C12 C13 C 0 1 N N N -61.241 -2.337 -32.988 4.059 -2.297 -0.107 C12 DY3 18 DY3 C3 C14 C 0 1 Y N N -62.091 -2.547 -30.547 1.893 -1.556 -1.117 C3 DY3 19 DY3 C14 C15 C 0 1 N N N -61.057 -3.588 -30.285 2.378 -2.081 -2.444 C14 DY3 20 DY3 H1 H1 H 0 1 N N N -62.895 -2.604 -28.580 0.022 -0.879 -1.898 H1 DY3 21 DY3 H2 H2 H 0 1 N N N -64.805 0.182 -31.176 0.667 -0.216 2.276 H2 DY3 22 DY3 H3 H3 H 0 1 N N N -61.560 4.158 -28.592 2.105 5.666 -1.201 H3 DY3 23 DY3 H4 H4 H 0 1 N N N -63.600 3.265 -27.918 1.974 3.858 0.355 H4 DY3 24 DY3 H5 H5 H 0 1 N N N -62.679 2.157 -28.990 0.653 5.029 0.585 H5 DY3 25 DY3 H6 H6 H 0 1 N N N -61.800 1.656 -26.316 -0.819 3.651 -0.858 H6 DY3 26 DY3 H7 H7 H 0 1 N N N -63.594 1.736 -26.276 0.502 2.480 -1.088 H7 DY3 27 DY3 H8 H8 H 0 1 N N N -62.326 -0.538 -26.864 -0.765 3.231 1.586 H8 DY3 28 DY3 H9 H9 H 0 1 N N N -62.262 0.193 -28.504 0.556 2.061 1.355 H9 DY3 29 DY3 H10 H10 H 0 1 N N N -67.481 -2.214 -31.866 -4.718 -3.178 -0.628 H10 DY3 30 DY3 H11 H11 H 0 1 N N N -66.538 -0.708 -31.603 -4.771 -1.886 0.595 H11 DY3 31 DY3 H12 H12 H 0 1 N N N -65.778 -2.307 -31.301 -4.705 -1.472 -1.135 H12 DY3 32 DY3 H13 H13 H 0 1 N N N -64.069 -0.844 -34.001 3.761 -0.405 2.521 H13 DY3 33 DY3 H14 H14 H 0 1 N N N -63.758 0.752 -33.238 2.515 -1.385 3.330 H14 DY3 34 DY3 H15 H15 H 0 1 N N N -62.390 -0.216 -33.885 3.770 -2.177 2.347 H15 DY3 35 DY3 H16 H16 H 0 1 N N N -60.347 -1.697 -32.969 4.800 -1.534 -0.345 H16 DY3 36 DY3 H17 H17 H 0 1 N N N -60.942 -3.388 -32.865 4.316 -2.770 0.841 H17 DY3 37 DY3 H18 H18 H 0 1 N N N -61.760 -2.213 -33.950 4.046 -3.049 -0.896 H18 DY3 38 DY3 H19 H19 H 0 1 N N N -60.137 -3.108 -29.919 2.082 -3.124 -2.552 H19 DY3 39 DY3 H20 H20 H 0 1 N N N -61.430 -4.292 -29.527 1.938 -1.493 -3.250 H20 DY3 40 DY3 H21 H21 H 0 1 N N N -60.841 -4.132 -31.216 3.464 -2.005 -2.490 H21 DY3 41 # # 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 DY3 C13 C7 SING N N 1 DY3 C12 C5 SING N N 2 DY3 C7 C5 DOUB Y N 3 DY3 C7 C6 SING Y N 4 DY3 C5 C3 SING Y N 5 DY3 C8 S SING N N 6 DY3 C6 C4 DOUB Y N 7 DY3 C3 C14 SING N N 8 DY3 C3 C2 DOUB Y N 9 DY3 C4 C2 SING Y N 10 DY3 C4 N1 SING N N 11 DY3 S C1 SING N N 12 DY3 N1 C1 SING Y N 13 DY3 N1 C SING Y N 14 DY3 C1 N2 DOUB Y N 15 DY3 C11 O SING N N 16 DY3 C11 C10 SING N N 17 DY3 C C9 SING N N 18 DY3 C N DOUB Y N 19 DY3 C9 C10 SING N N 20 DY3 N2 N SING Y N 21 DY3 C2 H1 SING N N 22 DY3 C6 H2 SING N N 23 DY3 O H3 SING N N 24 DY3 C11 H4 SING N N 25 DY3 C11 H5 SING N N 26 DY3 C10 H6 SING N N 27 DY3 C10 H7 SING N N 28 DY3 C9 H8 SING N N 29 DY3 C9 H9 SING N N 30 DY3 C8 H10 SING N N 31 DY3 C8 H11 SING N N 32 DY3 C8 H12 SING N N 33 DY3 C13 H13 SING N N 34 DY3 C13 H14 SING N N 35 DY3 C13 H15 SING N N 36 DY3 C12 H16 SING N N 37 DY3 C12 H17 SING N N 38 DY3 C12 H18 SING N N 39 DY3 C14 H19 SING N N 40 DY3 C14 H20 SING N N 41 DY3 C14 H21 SING N N 42 # # 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 DY3 InChI InChI 1.03 "InChI=1S/C15H21N3OS/c1-10-8-13(9-11(2)12(10)3)18-14(6-5-7-19)16-17-15(18)20-4/h8-9,19H,5-7H2,1-4H3" DY3 InChIKey InChI 1.03 WLYAKMVSMAFGQO-UHFFFAOYSA-N DY3 SMILES_CANONICAL CACTVS 3.385 "CSc1nnc(CCCO)n1c2cc(C)c(C)c(C)c2" DY3 SMILES CACTVS 3.385 "CSc1nnc(CCCO)n1c2cc(C)c(C)c(C)c2" DY3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1C)C)n2c(nnc2SC)CCCO" DY3 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1C)C)n2c(nnc2SC)CCCO" # _pdbx_chem_comp_identifier.comp_id DY3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "3-[5-methylsulfanyl-4-(3,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propan-1-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DY3 "Create component" 2019-09-18 PDBJ DY3 "Initial release" 2020-05-27 RCSB ##