data_AZ9 # _chem_comp.id AZ9 _chem_comp.name "6-methylpyrimido[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 "C6 H5 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 1-demethyltoxoflavin _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-18 _chem_comp.pdbx_modified_date 2021-03-01 _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 179.136 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AZ9 _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 5JE5 _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 AZ9 C7 C1 C 0 1 Y N N -1.300 6.872 19.221 -0.822 0.848 -0.005 C7 AZ9 1 AZ9 N6 N1 N 0 1 Y N N -2.367 7.648 19.256 -2.030 1.395 -0.002 N6 AZ9 2 AZ9 N5 N2 N 0 1 Y N N -2.551 8.455 18.244 -3.075 0.638 0.002 N5 AZ9 3 AZ9 C4 C2 C 0 1 Y N N -1.697 8.480 17.234 -2.986 -0.680 0.003 C4 AZ9 4 AZ9 N3 N3 N 0 1 Y N N -0.608 7.742 17.148 -1.814 -1.289 0.001 N3 AZ9 5 AZ9 C2 C3 C 0 1 Y N N -0.361 6.916 18.162 -0.712 -0.554 0.002 C2 AZ9 6 AZ9 C1 C4 C 0 1 N N N 0.808 6.029 18.216 0.641 -1.150 0.000 C1 AZ9 7 AZ9 O1 O1 O 0 1 N N N 1.665 5.994 17.349 0.793 -2.355 -0.003 O1 AZ9 8 AZ9 N10 N4 N 0 1 N N N 0.933 5.232 19.278 1.704 -0.314 0.001 N10 AZ9 9 AZ9 C12 C5 C 0 1 N N N 2.106 4.349 19.392 3.058 -0.873 -0.001 C12 AZ9 10 AZ9 C9 C6 C 0 1 N N N 0.040 5.252 20.267 1.540 1.018 0.005 C9 AZ9 11 AZ9 O2 O2 O 0 1 N N N 0.207 4.525 21.211 2.530 1.724 0.006 O2 AZ9 12 AZ9 N8 N5 N 0 1 N N N -1.040 6.016 20.274 0.332 1.607 -0.008 N8 AZ9 13 AZ9 H1 H1 H 0 1 N N N -1.908 9.156 16.418 -3.890 -1.271 0.007 H1 AZ9 14 AZ9 H2 H2 H 0 1 N N N 2.040 3.770 20.325 3.393 -1.009 -1.030 H2 AZ9 15 AZ9 H3 H3 H 0 1 N N N 2.132 3.661 18.534 3.734 -0.190 0.514 H3 AZ9 16 AZ9 H4 H4 H 0 1 N N N 3.023 4.957 19.402 3.055 -1.836 0.510 H4 AZ9 17 AZ9 H5 H5 H 0 1 N N N -1.673 5.974 21.047 0.269 2.575 -0.010 H5 AZ9 18 # # 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 AZ9 N3 C4 DOUB Y N 1 AZ9 N3 C2 SING Y N 2 AZ9 C4 N5 SING Y N 3 AZ9 O1 C1 DOUB N N 4 AZ9 C2 C1 SING N N 5 AZ9 C2 C7 DOUB Y N 6 AZ9 C1 N10 SING N N 7 AZ9 N5 N6 DOUB Y N 8 AZ9 C7 N6 SING Y N 9 AZ9 C7 N8 SING N N 10 AZ9 N10 C12 SING N N 11 AZ9 N10 C9 SING N N 12 AZ9 C9 N8 SING N N 13 AZ9 C9 O2 DOUB N N 14 AZ9 C4 H1 SING N N 15 AZ9 C12 H2 SING N N 16 AZ9 C12 H3 SING N N 17 AZ9 C12 H4 SING N N 18 AZ9 N8 H5 SING N N 19 # # 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 AZ9 SMILES ACDLabs 12.01 "c21nncnc1C(N(C)C(N2)=O)=O" AZ9 InChI InChI 1.03 "InChI=1S/C6H5N5O2/c1-11-5(12)3-4(9-6(11)13)10-8-2-7-3/h2H,1H3,(H,9,10,13)" AZ9 InChIKey InChI 1.03 ZLLAXLPOOMLVRF-UHFFFAOYSA-N AZ9 SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)Nc2nncnc2C1=O" AZ9 SMILES CACTVS 3.385 "CN1C(=O)Nc2nncnc2C1=O" AZ9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CN1C(=O)c2c(nncn2)NC1=O" AZ9 SMILES "OpenEye OEToolkits" 2.0.4 "CN1C(=O)c2c(nncn2)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 AZ9 "SYSTEMATIC NAME" ACDLabs 12.01 "6-methylpyrimido[5,4-e][1,2,4]triazine-5,7(6H,8H)-dione" AZ9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "6-methyl-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 AZ9 "Create component" 2016-04-18 RCSB AZ9 "Initial release" 2016-05-04 RCSB AZ9 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AZ9 _pdbx_chem_comp_synonyms.name 1-demethyltoxoflavin _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##