data_71O # _chem_comp.id 71O _chem_comp.name pyrimidin-2-ol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H4 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-11 _chem_comp.pdbx_modified_date 2019-12-20 _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 96.087 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 71O _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5SWY _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 71O CAB C1 C 0 1 Y N N 0.313 -14.033 -22.317 1.106 1.191 0.003 CAB 71O 1 71O CAC C2 C 0 1 Y N N 0.499 -14.399 -21.020 1.814 -0.000 0.016 CAC 71O 2 71O CAD C3 C 0 1 Y N N 0.323 -15.700 -20.645 1.105 -1.191 0.006 CAD 71O 3 71O CAF C4 C 0 1 Y N N -0.213 -16.225 -22.865 -0.862 0.000 -0.016 CAF 71O 4 71O NAA N1 N 0 1 Y N N -0.023 -14.934 -23.231 -0.216 1.155 -0.013 NAA 71O 5 71O NAE N2 N 0 1 Y N N -0.035 -16.600 -21.560 -0.217 -1.155 -0.016 NAE 71O 6 71O OAG O1 O 0 1 N N N -0.581 -17.179 -23.835 -2.217 0.001 -0.038 OAG 71O 7 71O HAB H1 H 0 1 N N N 0.440 -13.000 -22.605 1.627 2.137 0.011 HAB 71O 8 71O HAC H2 H 0 1 N N N 0.786 -13.660 -20.287 2.894 -0.001 0.033 HAC 71O 9 71O HAD H3 H 0 1 N N N 0.472 -15.997 -19.617 1.626 -2.137 0.015 HAD 71O 10 71O HAG H4 H 0 1 N N N -0.653 -16.757 -24.683 -2.624 -0.007 0.838 HAG 71O 11 # # 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 71O OAG CAF SING N N 1 71O NAA CAF DOUB Y N 2 71O NAA CAB SING Y N 3 71O CAF NAE SING Y N 4 71O CAB CAC DOUB Y N 5 71O NAE CAD DOUB Y N 6 71O CAC CAD SING Y N 7 71O CAB HAB SING N N 8 71O CAC HAC SING N N 9 71O CAD HAD SING N N 10 71O OAG HAG SING N N 11 # # 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 71O SMILES ACDLabs 12.01 "c1ccnc(n1)O" 71O InChI InChI 1.03 "InChI=1S/C4H4N2O/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)" 71O InChIKey InChI 1.03 VTGOHKSTWXHQJK-UHFFFAOYSA-N 71O SMILES_CANONICAL CACTVS 3.385 Oc1ncccn1 71O SMILES CACTVS 3.385 Oc1ncccn1 71O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cnc(nc1)O" 71O SMILES "OpenEye OEToolkits" 2.0.5 "c1cnc(nc1)O" # # 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 71O "SYSTEMATIC NAME" ACDLabs 12.01 pyrimidin-2-ol 71O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 pyrimidin-2-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 71O "Create component" 2016-08-11 RCSB 71O "Initial release" 2019-12-25 RCSB ##