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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11)/f/h8,11H,5H2 
AZG InChIKey         InChI                1.02b LPXQRXLUHJKZIE-ZEYYTNKOCR                                                       
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                                                          
# 
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 
# 
