data_PWS # _chem_comp.id PWS _chem_comp.name "3-methyl-2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H7 F3 N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-27 _chem_comp.pdbx_modified_date 2019-12-20 _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 224.203 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PWS _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 5QTS _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 PWS N1 N1 N 0 1 N N N -4.694 2.391 2.583 0.031 -0.673 -0.000 N1 PWS 1 PWS C4 C1 C 0 1 N N N -6.065 0.389 2.032 -2.397 -0.294 -0.000 C4 PWS 2 PWS C5 C2 C 0 1 N N N -4.158 0.287 3.610 -0.716 1.540 0.000 C5 PWS 3 PWS C6 C3 C 0 1 N N N -3.038 0.879 4.290 0.620 1.976 0.000 C6 PWS 4 PWS N N2 N 0 1 N N N -2.800 2.268 4.072 1.605 1.052 -0.000 N PWS 5 PWS C C4 C 0 1 N N N -4.668 5.322 1.831 1.597 -2.992 0.001 C PWS 6 PWS O O1 O 0 1 N N N -2.322 0.276 5.009 0.886 3.167 0.000 O PWS 7 PWS C1 C5 C 0 1 N N N -3.667 2.954 3.218 1.288 -0.273 -0.000 C1 PWS 8 PWS C2 C6 C 0 1 N N N -1.654 2.903 4.790 3.008 1.473 -0.000 C2 PWS 9 PWS C3 C7 C 0 1 N N N -4.905 1.043 2.805 -0.973 0.199 -0.000 C3 PWS 10 PWS F F1 F 0 1 N N N -5.981 0.691 0.732 -2.622 -1.069 1.142 F PWS 11 PWS F1 F2 F 0 1 N N N -6.127 -0.958 2.101 -3.269 0.800 0.000 F1 PWS 12 PWS F2 F3 F 0 1 N N N -7.298 0.832 2.425 -2.622 -1.069 -1.142 F2 PWS 13 PWS S S1 S 0 1 N N N -3.400 4.675 2.928 2.579 -1.472 0.000 S PWS 14 PWS H1 H1 H 0 1 N N N -4.392 -0.758 3.750 -1.527 2.254 0.001 H1 PWS 15 PWS H2 H2 H 0 1 N N N -4.492 6.394 1.658 2.263 -3.855 0.001 H2 PWS 16 PWS H3 H3 H 0 1 N N N -4.632 4.785 0.872 0.968 -3.018 0.891 H3 PWS 17 PWS H4 H4 H 0 1 N N N -5.657 5.183 2.292 0.968 -3.018 -0.890 H4 PWS 18 PWS H5 H5 H 0 1 N N N -1.134 2.145 5.394 3.061 2.561 0.001 H5 PWS 19 PWS H6 H6 H 0 1 N N N -0.954 3.331 4.057 3.503 1.084 0.890 H6 PWS 20 PWS H7 H7 H 0 1 N N N -2.030 3.701 5.447 3.503 1.085 -0.890 H7 PWS 21 # # 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 PWS F C4 SING N N 1 PWS C S SING N N 2 PWS C4 F1 SING N N 3 PWS C4 F2 SING N N 4 PWS C4 C3 SING N N 5 PWS N1 C3 SING N N 6 PWS N1 C1 DOUB N N 7 PWS C3 C5 DOUB N N 8 PWS S C1 SING N N 9 PWS C1 N SING N N 10 PWS C5 C6 SING N N 11 PWS N C6 SING N N 12 PWS N C2 SING N N 13 PWS C6 O DOUB N N 14 PWS C5 H1 SING N N 15 PWS C H2 SING N N 16 PWS C H3 SING N N 17 PWS C H4 SING N N 18 PWS C2 H5 SING N N 19 PWS C2 H6 SING N N 20 PWS C2 H7 SING N N 21 # # 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 PWS SMILES ACDLabs 12.01 "N=1C(C(F)(F)F)=CC(=O)N(C)C=1SC" PWS InChI InChI 1.03 "InChI=1S/C7H7F3N2OS/c1-12-5(13)3-4(7(8,9)10)11-6(12)14-2/h3H,1-2H3" PWS InChIKey InChI 1.03 PBQNVDKEOYJSNU-UHFFFAOYSA-N PWS SMILES_CANONICAL CACTVS 3.385 "CSC1=NC(=CC(=O)N1C)C(F)(F)F" PWS SMILES CACTVS 3.385 "CSC1=NC(=CC(=O)N1C)C(F)(F)F" PWS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1C(=O)C=C(N=C1SC)C(F)(F)F" PWS SMILES "OpenEye OEToolkits" 2.0.6 "CN1C(=O)C=C(N=C1SC)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 PWS "SYSTEMATIC NAME" ACDLabs 12.01 "3-methyl-2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidin-4(3H)-one" PWS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PWS "Create component" 2019-08-27 RCSB PWS "Initial release" 2019-12-25 RCSB ##