data_AZ8 # _chem_comp.id AZ8 _chem_comp.name "pyrimido[5,4-e][1,2,4]triazine-5,7(6H,8H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H3 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1,6-didemethyltoxoflavin" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-18 _chem_comp.pdbx_modified_date 2021-03-13 _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 165.110 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AZ8 _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 5JE0 _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 AZ8 C7 C1 C 0 1 Y N N 28.407 42.153 79.286 0.428 0.846 0.001 C7 AZ8 1 AZ8 N6 N1 N 0 1 Y N N 29.478 42.056 78.514 1.537 1.573 0.001 N6 AZ8 2 AZ8 N5 N2 N 0 1 Y N N 30.647 42.176 79.049 2.686 0.987 0.001 N5 AZ8 3 AZ8 C4 C2 C 0 1 Y N N 30.819 42.391 80.344 2.802 -0.329 0.000 C4 AZ8 4 AZ8 N3 N3 N 0 1 Y N N 29.806 42.499 81.179 1.738 -1.112 -0.001 N3 AZ8 5 AZ8 C2 C3 C 0 1 Y N N 28.577 42.385 80.668 0.535 -0.556 0.000 C2 AZ8 6 AZ8 C1 C4 C 0 1 N N N 27.370 42.486 81.503 -0.709 -1.353 -0.000 C1 AZ8 7 AZ8 O1 O1 O 0 1 N N N 27.421 42.665 82.709 -0.674 -2.568 -0.000 O1 AZ8 8 AZ8 N10 N4 N 0 1 N N N 26.147 42.359 80.896 -1.888 -0.692 0.000 N10 AZ8 9 AZ8 C9 C5 C 0 1 N N N 26.054 42.129 79.568 -1.933 0.650 0.001 C9 AZ8 10 AZ8 O2 O2 O 0 1 N N N 24.953 42.017 79.052 -3.019 1.195 0.001 O2 AZ8 11 AZ8 N8 N5 N 0 1 N N N 27.120 42.029 78.768 -0.829 1.418 -0.004 N8 AZ8 12 AZ8 H1 H1 H 0 1 N N N 31.824 42.481 80.729 3.786 -0.774 -0.000 H1 AZ8 13 AZ8 H2 H2 H 0 1 N N N 25.314 42.438 81.443 -2.717 -1.196 -0.000 H2 AZ8 14 AZ8 H3 H3 H 0 1 N N N 26.993 41.864 77.790 -0.917 2.384 -0.004 H3 AZ8 15 # # 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 AZ8 N6 N5 DOUB Y N 1 AZ8 N6 C7 SING Y N 2 AZ8 N8 C7 SING N N 3 AZ8 N8 C9 SING N N 4 AZ8 N5 C4 SING Y N 5 AZ8 O2 C9 DOUB N N 6 AZ8 C7 C2 DOUB Y N 7 AZ8 C9 N10 SING N N 8 AZ8 C4 N3 DOUB Y N 9 AZ8 C2 N3 SING Y N 10 AZ8 C2 C1 SING N N 11 AZ8 N10 C1 SING N N 12 AZ8 C1 O1 DOUB N N 13 AZ8 C4 H1 SING N N 14 AZ8 N10 H2 SING N N 15 AZ8 N8 H3 SING N N 16 # # 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 AZ8 SMILES ACDLabs 12.01 "c12c(ncnn1)C(=O)NC(=O)N2" AZ8 InChI InChI 1.03 "InChI=1S/C5H3N5O2/c11-4-2-3(8-5(12)9-4)10-7-1-6-2/h1H,(H2,8,9,10,11,12)" AZ8 InChIKey InChI 1.03 IDJLTUNWTSUIHO-UHFFFAOYSA-N AZ8 SMILES_CANONICAL CACTVS 3.385 "O=C1NC(=O)c2ncnnc2N1" AZ8 SMILES CACTVS 3.385 "O=C1NC(=O)c2ncnnc2N1" AZ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1nc2c(nn1)NC(=O)NC2=O" AZ8 SMILES "OpenEye OEToolkits" 2.0.4 "c1nc2c(nn1)NC(=O)NC2=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 AZ8 "SYSTEMATIC NAME" ACDLabs 12.01 "pyrimido[5,4-e][1,2,4]triazine-5,7(6H,8H)-dione" AZ8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "8~{H}-pyrimido[5,4-e][1,2,4]triazine-5,7-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 AZ8 "Create component" 2016-04-18 RCSB AZ8 "Initial release" 2016-05-04 RCSB AZ8 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AZ8 _pdbx_chem_comp_synonyms.name "1,6-didemethyltoxoflavin" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##