data_QOS # _chem_comp.id QOS _chem_comp.name "3,5-dimethylpyrazin-2(1H)-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H8 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-12-03 _chem_comp.pdbx_modified_date 2020-01-24 _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 124.141 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QOS _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 6UGL _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 QOS CAB C1 C 0 1 N N N 27.431 38.211 43.502 1.151 1.203 -0.005 CAB QOS 1 QOS CAC C2 C 0 1 N N N 27.303 37.624 44.904 1.504 -0.106 -0.000 CAC QOS 2 QOS CAE C3 C 0 1 N N N 27.958 35.375 44.029 -0.695 -0.767 -0.004 CAE QOS 3 QOS CAF C4 C 0 1 N N N 28.087 35.952 42.625 -1.103 0.586 0.002 CAF QOS 4 QOS CAG C5 C 0 1 N N N 26.894 38.508 46.073 2.964 -0.482 0.005 CAG QOS 5 QOS CAH C6 C 0 1 N N N 28.242 33.901 44.272 -1.726 -1.867 -0.003 CAH QOS 6 QOS NAA N1 N 0 1 N N N 27.819 37.360 42.392 -0.162 1.555 -0.004 NAA QOS 7 QOS NAD N2 N 0 1 N N N 27.570 36.221 45.137 0.581 -1.064 0.001 NAD QOS 8 QOS OAI O1 O 0 1 N N N 28.403 35.245 41.732 -2.288 0.875 0.007 OAI QOS 9 QOS H1 H1 H 0 1 N N N 27.233 39.260 43.335 1.914 1.967 -0.005 H1 QOS 10 QOS H2 H2 H 0 1 N N N 26.858 37.907 46.993 3.313 -0.569 1.034 H2 QOS 11 QOS H3 H3 H 0 1 N N N 27.627 39.319 46.193 3.095 -1.436 -0.505 H3 QOS 12 QOS H4 H4 H 0 1 N N N 25.901 38.938 45.877 3.539 0.288 -0.509 H4 QOS 13 QOS H5 H5 H 0 1 N N N 28.101 33.671 45.338 -1.225 -2.835 0.001 H5 QOS 14 QOS H6 H6 H 0 1 N N N 27.552 33.291 43.671 -2.352 -1.777 0.885 H6 QOS 15 QOS H7 H7 H 0 1 N N N 29.279 33.675 43.982 -2.347 -1.783 -0.895 H7 QOS 16 QOS H8 H8 H 0 1 N N N 27.901 37.741 41.471 -0.420 2.490 -0.007 H8 QOS 17 # # 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 QOS OAI CAF DOUB N N 1 QOS NAA CAF SING N N 2 QOS NAA CAB SING N N 3 QOS CAF CAE SING N N 4 QOS CAB CAC DOUB N N 5 QOS CAE CAH SING N N 6 QOS CAE NAD DOUB N N 7 QOS CAC NAD SING N N 8 QOS CAC CAG SING N N 9 QOS CAB H1 SING N N 10 QOS CAG H2 SING N N 11 QOS CAG H3 SING N N 12 QOS CAG H4 SING N N 13 QOS CAH H5 SING N N 14 QOS CAH H6 SING N N 15 QOS CAH H7 SING N N 16 QOS NAA H8 SING N N 17 # # 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 QOS SMILES ACDLabs 12.01 "C1=C(N=C(C)C(N1)=O)C" QOS InChI InChI 1.03 "InChI=1S/C6H8N2O/c1-4-3-7-6(9)5(2)8-4/h3H,1-2H3,(H,7,9)" QOS InChIKey InChI 1.03 AJYKJVCIKQEVCF-UHFFFAOYSA-N QOS SMILES_CANONICAL CACTVS 3.385 "CC1=CNC(=O)C(=N1)C" QOS SMILES CACTVS 3.385 "CC1=CNC(=O)C(=N1)C" QOS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=CNC(=O)C(=N1)C" QOS SMILES "OpenEye OEToolkits" 2.0.7 "CC1=CNC(=O)C(=N1)C" # # 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 QOS "SYSTEMATIC NAME" ACDLabs 12.01 "3,5-dimethylpyrazin-2(1H)-one" QOS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3,5-dimethyl-1~{H}-pyrazin-2-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 QOS "Create component" 2019-12-03 RCSB QOS "Initial release" 2020-01-29 RCSB ##