data_PPO
# 
_chem_comp.id                                    PPO 
_chem_comp.name                                  3H-PYRAZOLO[4,3-D]PYRIMIDIN-7-OL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H4 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-10-15 
_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                        136.111 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PPO 
_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        1D6N 
_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 
PPO O6   O6   O 0 1 N N N 46.638 15.791 18.567 1.940  0.034  1.667  O6   PPO 1  
PPO C6   C6   C 0 1 Y N N 45.978 15.175 17.721 0.681  0.018  1.168  C6   PPO 2  
PPO C5   C5   C 0 1 Y N N 46.433 14.097 16.890 0.459  0.015  -0.220 C5   PPO 3  
PPO N7   N7   N 0 1 N N N 47.669 13.483 16.812 1.280  0.012  -1.301 N7   PPO 4  
PPO N8   N8   N 0 1 N N N 47.534 12.568 15.908 0.701  0.001  -2.390 N8   PPO 5  
PPO C9   C9   C 0 1 N N N 46.262 12.524 15.366 -0.754 -0.011 -2.165 C9   PPO 6  
PPO C4   C4   C 0 1 Y N N 45.529 13.507 15.988 -0.870 -0.005 -0.659 C4   PPO 7  
PPO N3   N3   N 0 1 Y N N 44.190 13.834 15.761 -1.851 -0.010 0.209  N3   PPO 8  
PPO C2   C2   C 0 1 Y N N 43.744 14.872 16.552 -1.599 -0.001 1.508  C2   PPO 9  
PPO N1   N1   N 0 1 Y N N 44.593 15.517 17.489 -0.369 0.012  1.980  N1   PPO 10 
PPO HO6  HO6  H 0 1 N N N 46.336 16.504 19.117 2.209  -0.888 1.775  HO6  PPO 11 
PPO HC91 1HC9 H 0 0 N N N 46.255 12.608 14.254 -1.200 -0.915 -2.581 HC91 PPO 12 
PPO HC92 2HC9 H 0 0 N N N 45.790 11.515 15.433 -1.217 0.878  -2.590 HC92 PPO 13 
PPO HC2  HC2  H 0 1 N N N 42.694 15.190 16.433 -2.427 -0.006 2.202  HC2  PPO 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 
PPO O6 C6   SING N N 1  
PPO O6 HO6  SING N N 2  
PPO C6 C5   SING Y N 3  
PPO C6 N1   DOUB Y N 4  
PPO C5 N7   SING N N 5  
PPO C5 C4   DOUB Y N 6  
PPO N7 N8   DOUB N N 7  
PPO N8 C9   SING N N 8  
PPO C9 C4   SING N N 9  
PPO C9 HC91 SING N N 10 
PPO C9 HC92 SING N N 11 
PPO C4 N3   SING Y N 12 
PPO N3 C2   DOUB Y N 13 
PPO C2 N1   SING Y N 14 
PPO C2 HC2  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 
PPO SMILES           ACDLabs              10.04 n2c1c(N=NC1)c(nc2)O                                                 
PPO InChI            InChI                1.02b InChI=1/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h2H,1H2,(H,6,7,10)/f/h10H 
PPO InChIKey         InChI                1.02b OGCXIHWGXUQTCQ-KZFATGLACB                                           
PPO SMILES_CANONICAL CACTVS               3.341 Oc1ncnc2CN=Nc12                                                     
PPO SMILES           CACTVS               3.341 Oc1ncnc2CN=Nc12                                                     
PPO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1nc2c(c(n1)O)N=NC2                                                 
PPO SMILES           "OpenEye OEToolkits" 1.5.0 c1nc2c(c(n1)O)N=NC2                                                 
# 
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 
PPO "SYSTEMATIC NAME" ACDLabs              10.04 3H-pyrazolo[4,3-d]pyrimidin-7-ol 
PPO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3H-pyrazolo[3,4-e]pyrimidin-7-ol 
# 
