data_22Q # _chem_comp.id 22Q _chem_comp.name "(3Z)-5-(2-methylpropyl)-3-(sulfanylmethylidene)pyrazine-2,6(1H,3H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H12 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-12 _chem_comp.pdbx_modified_date 2023-11-03 _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 212.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 22Q _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 4OZ7 _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 22Q C C C 0 1 N N N Y N Y -23.828 -13.217 15.763 -1.993 -1.508 0.053 C 22Q 1 22Q N N N 0 1 N N N N N N -23.121 -12.941 18.023 0.018 -0.254 0.094 N 22Q 2 22Q S S S 0 1 N N N Y N Y -22.855 -11.890 15.256 -1.106 -2.969 0.141 S 22Q 3 22Q C1 C1 C 0 1 N N N N N N -23.218 -13.160 19.348 0.656 0.883 0.081 C1 22Q 4 22Q N1 N1 N 0 1 N N N N N N -25.145 -14.553 18.944 -1.423 2.142 -0.051 N1 22Q 5 22Q C2 C2 C 0 1 N N N N N N -25.006 -14.299 17.577 -2.084 0.965 -0.037 C2 22Q 6 22Q O2 O2 O 0 1 N N N N N N -25.808 -14.814 16.800 -3.301 0.944 -0.088 O2 22Q 7 22Q O3 O3 O 0 1 N N N N N N -24.374 -14.201 21.044 0.531 3.201 -0.006 O3 22Q 8 22Q C4 C4 C 0 1 N N N N N N -22.286 -12.553 20.203 2.162 0.896 0.143 C4 22Q 9 22Q C5 C5 C 0 1 N N N N N N -24.244 -13.974 19.842 -0.076 2.145 0.006 C5 22Q 10 22Q C6 C6 C 0 1 N N N N N N -21.258 -13.470 20.901 2.681 -0.541 0.215 C6 22Q 11 22Q C7 C7 C 0 1 N N N N N N -20.428 -14.268 19.885 2.336 -1.274 -1.083 C7 22Q 12 22Q C8 C8 C 0 1 N N N N N N -20.313 -12.611 21.746 4.200 -0.526 0.404 C8 22Q 13 22Q CA CA C 0 1 N N N N N N -23.974 -13.474 17.130 -1.325 -0.287 0.039 CA 22Q 14 22Q H H H 0 1 N N N Y N Y -24.320 -13.844 15.034 -3.072 -1.533 0.004 H 22Q 15 22Q HS HS H 0 1 N N N Y N Y -22.952 -11.962 13.962 -2.165 -3.900 0.129 HS 22Q 16 22Q HN1 HN1 H 0 1 N N N N N N -25.881 -15.143 19.276 -1.913 2.978 -0.101 HN1 22Q 17 22Q H4 H4 H 0 1 N N N N N N -21.723 -11.819 19.609 2.558 1.382 -0.749 H4 22Q 18 22Q H4A H4A H 0 1 N N N N N N -22.851 -12.032 20.990 2.484 1.444 1.029 H4A 22Q 19 22Q H6 H6 H 0 1 N N N N N N -21.793 -14.171 21.558 2.216 -1.054 1.056 H6 22Q 20 22Q H7 H7 H 0 1 N N N N N N -19.710 -14.907 20.419 2.802 -0.761 -1.925 H7 22Q 21 22Q H7A H7A H 0 1 N N N N N N -21.097 -14.896 19.278 2.706 -2.298 -1.032 H7A 22Q 22 22Q H7B H7B H 0 1 N N N N N N -19.883 -13.572 19.230 1.254 -1.285 -1.217 H7B 22Q 23 22Q H8 H8 H 0 1 N N N N N N -19.577 -13.258 22.247 4.445 -0.004 1.328 H8 22Q 24 22Q H8A H8A H 0 1 N N N N N N -19.789 -11.895 21.096 4.570 -1.550 0.455 H8A 22Q 25 22Q H8B H8B H 0 1 N N N N N N -20.894 -12.063 22.502 4.665 -0.013 -0.438 H8B 22Q 26 # 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 22Q C S SING N N 1 22Q C CA DOUB N Z 2 22Q C H SING N N 3 22Q N C1 DOUB N N 4 22Q N CA SING N N 5 22Q S HS SING N N 6 22Q C1 C4 SING N N 7 22Q C1 C5 SING N N 8 22Q N1 C2 SING N N 9 22Q N1 C5 SING N N 10 22Q N1 HN1 SING N N 11 22Q C2 O2 DOUB N N 12 22Q C2 CA SING N N 13 22Q O3 C5 DOUB N N 14 22Q C4 C6 SING N N 15 22Q C4 H4 SING N N 16 22Q C4 H4A SING N N 17 22Q C6 C7 SING N N 18 22Q C6 C8 SING N N 19 22Q C6 H6 SING N N 20 22Q C7 H7 SING N N 21 22Q C7 H7A SING N N 22 22Q C7 H7B SING N N 23 22Q C8 H8 SING N N 24 22Q C8 H8A SING N N 25 22Q C8 H8B SING N N 26 # 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 22Q SMILES ACDLabs 12.01 "O=C1C(=N/C(C(=O)N1)=C\S)CC(C)C" 22Q InChI InChI 1.03 "InChI=1S/C9H12N2O2S/c1-5(2)3-6-8(12)11-9(13)7(4-14)10-6/h4-5,14H,3H2,1-2H3,(H,11,12,13)/b7-4-" 22Q InChIKey InChI 1.03 LANOUHHLDBRRIB-DAXSKMNVSA-N 22Q SMILES_CANONICAL CACTVS 3.385 "CC(C)CC1=N\C(=C/S)C(=O)NC1=O" 22Q SMILES CACTVS 3.385 "CC(C)CC1=NC(=CS)C(=O)NC1=O" 22Q SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)CC1=N/C(=C\S)/C(=O)NC1=O" 22Q SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CC1=NC(=CS)C(=O)NC1=O" # 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 22Q "SYSTEMATIC NAME" ACDLabs 12.01 "(3Z)-5-(2-methylpropyl)-3-(sulfanylmethylidene)pyrazine-2,6(1H,3H)-dione" 22Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(5Z)-3-(2-methylpropyl)-5-(sulfanylmethylidene)pyrazine-2,6-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 22Q "Create component" 2014-03-12 RCSB 22Q "Initial release" 2015-05-20 RCSB 22Q "Modify backbone" 2023-11-03 PDBE #