data_AZG # _chem_comp.id AZG _chem_comp.name "5-AMINO-1H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-7-OL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H4 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 8-AZAGUANINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-11-10 _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 152.114 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AZG _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 1V41 _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 AZG C4 C4 C 0 1 Y N N 53.213 47.258 27.164 -0.985 -0.003 -0.490 C4 AZG 1 AZG N3 N3 N 0 1 Y N N 54.314 46.666 27.686 -1.380 -0.012 0.784 N3 AZG 2 AZG C2 C2 C 0 1 Y N N 55.417 46.996 27.011 -0.489 0.001 1.760 C2 AZG 3 AZG N2 N2 N 0 1 N N N 56.587 46.503 27.378 -0.935 -0.002 3.072 N2 AZG 4 AZG N1 N1 N 0 1 Y N N 55.450 47.823 25.923 0.818 0.015 1.528 N1 AZG 5 AZG C6 C6 C 0 1 Y N N 54.340 48.456 25.350 1.295 0.020 0.290 C6 AZG 6 AZG O6 O6 O 0 1 N N N 54.492 49.193 24.349 2.631 0.033 0.064 O6 AZG 7 AZG C5 C5 C 0 1 Y N N 53.126 48.113 26.058 0.392 0.010 -0.774 C5 AZG 8 AZG N7 N7 N 0 1 Y N N 51.787 48.519 25.834 0.481 0.011 -2.143 N7 AZG 9 AZG N8 N8 N 0 1 Y N N 51.080 47.906 26.786 -0.716 -0.001 -2.620 N8 AZG 10 AZG N9 N9 N 0 1 Y N N 51.895 47.116 27.631 -1.600 -0.010 -1.685 N9 AZG 11 AZG HN21 1HN2 H 0 0 N N N 56.516 45.486 27.402 -0.296 0.004 3.801 HN21 AZG 12 AZG HN22 2HN2 H 0 0 N N N 57.430 46.755 26.862 -1.886 -0.008 3.261 HN22 AZG 13 AZG HO6 HO6 H 0 1 N N N 53.739 49.622 23.960 2.916 -0.889 0.017 HO6 AZG 14 AZG HN7 HN7 H 0 1 N N N 51.403 49.138 25.120 1.301 0.019 -2.661 HN7 AZG 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 AZG C4 N3 SING Y N 1 AZG C4 C5 DOUB Y N 2 AZG C4 N9 SING Y N 3 AZG N3 C2 DOUB Y N 4 AZG C2 N2 SING N N 5 AZG C2 N1 SING Y N 6 AZG N2 HN21 SING N N 7 AZG N2 HN22 SING N N 8 AZG N1 C6 DOUB Y N 9 AZG C6 O6 SING N N 10 AZG C6 C5 SING Y N 11 AZG O6 HO6 SING N N 12 AZG C5 N7 SING Y N 13 AZG N7 N8 SING Y N 14 AZG N7 HN7 SING N N 15 AZG N8 N9 DOUB Y 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 AZG SMILES ACDLabs 10.04 "n1c(O)c2c(nc1N)nnn2" AZG SMILES_CANONICAL CACTVS 3.341 "Nc1nc(O)c2[nH]nnc2n1" AZG SMILES CACTVS 3.341 "Nc1nc(O)c2[nH]nnc2n1" AZG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c12c(nc(nc1O)N)nn[nH]2" AZG SMILES "OpenEye OEToolkits" 1.5.0 "c12c(nc(nc1O)N)nn[nH]2" AZG InChI InChI 1.03 "InChI=1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11)" AZG InChIKey InChI 1.03 LPXQRXLUHJKZIE-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 AZG "SYSTEMATIC NAME" ACDLabs 10.04 "5-amino-1H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol" AZG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-amino-1H-[1,2,3]triazolo[5,4-e]pyrimidin-7-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AZG "Create component" 2003-11-10 RCSB AZG "Modify descriptor" 2011-06-04 RCSB AZG "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AZG _pdbx_chem_comp_synonyms.name 8-AZAGUANINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##