data_AZA # _chem_comp.id AZA _chem_comp.name 8-AZAXANTHINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H3 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 153.099 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AZA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 AZA N1 N1 N 0 1 Y N N 30.952 27.744 36.448 0.754 -0.000 -1.626 N1 AZA 1 AZA C2 C2 C 0 1 Y N N 32.215 27.427 36.008 -0.583 -0.001 -1.747 C2 AZA 2 AZA O2 O2 O 0 1 N N N 32.603 27.774 34.915 -1.071 -0.001 -2.861 O2 AZA 3 AZA N3 N3 N 0 1 Y N N 33.038 26.705 36.814 -1.401 0.003 -0.680 N3 AZA 4 AZA C4 C4 C 0 1 Y N N 32.620 26.324 38.012 -0.893 -0.000 0.598 C4 AZA 5 AZA C5 C5 C 0 1 Y N N 31.364 26.629 38.477 0.485 -0.000 0.781 C5 AZA 6 AZA C6 C6 C 0 1 Y N N 30.419 27.396 37.668 1.342 0.000 -0.411 C6 AZA 7 AZA O6 O6 O 0 1 N N N 29.271 27.733 37.962 2.554 0.000 -0.306 O6 AZA 8 AZA N7 N7 N 0 1 Y N N 31.241 26.113 39.697 0.730 -0.000 2.101 N7 AZA 9 AZA N8 N8 N 0 1 Y N N 32.433 25.519 39.911 -0.383 -0.000 2.748 N8 AZA 10 AZA N9 N9 N 0 1 Y N N 33.305 25.625 38.903 -1.444 -0.000 1.829 N9 AZA 11 AZA HN1 HN1 H 0 1 N N N 30.360 28.283 35.815 1.306 -0.000 -2.424 HN1 AZA 12 AZA HN3 HN3 H 0 1 N N N 33.978 26.446 36.516 -2.362 0.008 -0.814 HN3 AZA 13 AZA HN9 HN9 H 0 1 N N N 34.255 25.262 38.831 -2.391 -0.001 2.039 HN9 AZA 14 # 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 AZA N1 C2 SING Y N 1 AZA N1 C6 SING Y N 2 AZA N1 HN1 SING N N 3 AZA C2 O2 DOUB N N 4 AZA C2 N3 SING Y N 5 AZA N3 C4 SING Y N 6 AZA N3 HN3 SING N N 7 AZA C4 C5 DOUB Y N 8 AZA C4 N9 SING Y N 9 AZA C5 C6 SING Y N 10 AZA C5 N7 SING Y N 11 AZA C6 O6 DOUB N N 12 AZA N7 N8 DOUB Y N 13 AZA N8 N9 SING Y N 14 AZA N9 HN9 SING N N 15 # 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 AZA SMILES ACDLabs 10.04 "O=C2Nc1nnnc1C(=O)N2" AZA SMILES_CANONICAL CACTVS 3.341 "O=C1NC(=O)c2nn[nH]c2N1" AZA SMILES CACTVS 3.341 "O=C1NC(=O)c2nn[nH]c2N1" AZA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c12c([nH]nn1)NC(=O)NC2=O" AZA SMILES "OpenEye OEToolkits" 1.5.0 "c12c([nH]nn1)NC(=O)NC2=O" AZA InChI InChI 1.03 "InChI=1S/C4H3N5O2/c10-3-1-2(8-9-7-1)5-4(11)6-3/h(H3,5,6,7,8,9,10,11)" AZA InChIKey InChI 1.03 KVGVQTOQSNJTJI-UHFFFAOYSA-N # 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 AZA "SYSTEMATIC NAME" ACDLabs 10.04 "3H-[1,2,3]triazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione" AZA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3,4-dihydro-[1,2,3]triazolo[4,5-e]pyrimidine-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 AZA "Create component" 1999-07-08 RCSB AZA "Modify descriptor" 2011-06-04 RCSB #