data_7HP # _chem_comp.id 7HP _chem_comp.name "7-HYDROXY-PYRAZOLO[4,3-D]PYRIMIDINE" _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 1999-12-15 _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 7HP _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 1TC2 _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 7HP C9 C9 C 0 1 Y N N 39.536 38.718 53.781 -0.720 -0.011 -2.121 C9 7HP 1 7HP C4 C4 C 0 1 Y N N 38.734 38.084 52.862 -0.831 -0.005 -0.714 C4 7HP 2 7HP N3 N3 N 0 1 Y N N 38.732 38.285 51.518 -1.858 -0.010 0.143 N3 7HP 3 7HP C2 C2 C 0 1 Y N N 37.831 37.500 50.904 -1.644 -0.001 1.439 C2 7HP 4 7HP N1 N1 N 0 1 Y N N 37.016 36.617 51.578 -0.428 0.012 1.959 N1 7HP 5 7HP C6 C6 C 0 1 Y N N 36.956 36.387 52.989 0.650 0.018 1.187 C6 7HP 6 7HP O6 O6 O 0 1 N N N 36.130 35.622 53.547 1.891 0.033 1.731 O6 7HP 7 7HP C5 C5 C 0 1 Y N N 37.935 37.223 53.623 0.479 0.015 -0.201 C5 7HP 8 7HP N7 N7 N 0 1 Y N N 38.259 37.376 54.976 1.324 0.012 -1.278 N7 7HP 9 7HP N8 N8 N 0 1 Y N N 39.196 38.258 54.970 0.543 -0.001 -2.441 N8 7HP 10 7HP H9 H9 H 0 1 N N N 40.321 39.470 53.595 -1.545 -0.023 -2.817 H9 7HP 11 7HP H2 H2 H 0 1 N N N 37.757 37.583 49.806 -2.493 -0.006 2.105 H2 7HP 12 7HP HO6 HO6 H 0 1 N N N 36.090 35.469 54.483 2.155 -0.889 1.849 HO6 7HP 13 7HP HN7 HN7 H 0 1 N N N 37.882 36.927 55.811 2.293 0.021 -1.242 HN7 7HP 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 7HP C9 C4 SING Y N 1 7HP C9 N8 DOUB Y N 2 7HP C9 H9 SING N N 3 7HP C4 N3 SING Y N 4 7HP C4 C5 DOUB Y N 5 7HP N3 C2 DOUB Y N 6 7HP C2 N1 SING Y N 7 7HP C2 H2 SING N N 8 7HP N1 C6 DOUB Y N 9 7HP C6 O6 SING N N 10 7HP C6 C5 SING Y N 11 7HP O6 HO6 SING N N 12 7HP C5 N7 SING Y N 13 7HP N7 N8 SING Y N 14 7HP N7 HN7 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 7HP SMILES ACDLabs 10.04 "n1c(O)c2c(nc1)cnn2" 7HP SMILES_CANONICAL CACTVS 3.341 "Oc1ncnc2cn[nH]c12" 7HP SMILES CACTVS 3.341 "Oc1ncnc2cn[nH]c12" 7HP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c2c(c(ncn2)O)[nH]n1" 7HP SMILES "OpenEye OEToolkits" 1.5.0 "c1c2c(c(ncn2)O)[nH]n1" 7HP InChI InChI 1.03 "InChI=1S/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h1-2H,(H,8,9)(H,6,7,10)" 7HP InChIKey InChI 1.03 JFZSDNLQDTYVEE-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 7HP "SYSTEMATIC NAME" ACDLabs 10.04 "1H-pyrazolo[4,3-d]pyrimidin-7-ol" 7HP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1H-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 7HP "Create component" 1999-12-15 RCSB 7HP "Modify descriptor" 2011-06-04 RCSB #