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 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 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 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" PPO InChI InChI 1.03 "InChI=1S/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h2H,1H2,(H,6,7,10)" PPO InChIKey InChI 1.03 OGCXIHWGXUQTCQ-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PPO "Create component" 1999-10-15 RCSB PPO "Modify descriptor" 2011-06-04 RCSB #