data_DJP # _chem_comp.id DJP _chem_comp.name 5-fluoropyrimidin-2-ol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H3 F N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-27 _chem_comp.pdbx_modified_date 2018-11-02 _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 114.078 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DJP _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 6BFV _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 DJP C3 C1 C 0 1 Y N N -2.099 27.687 54.130 -0.604 -1.192 0.006 C3 DJP 1 DJP C2 C2 C 0 1 Y N N -3.481 26.118 52.985 1.364 -0.000 0.020 C2 DJP 2 DJP C1 C3 C 0 1 Y N N -1.207 25.466 53.529 -0.604 1.192 0.003 C1 DJP 3 DJP O O1 O 0 1 N N N -4.717 25.822 52.425 2.719 -0.000 0.027 O DJP 4 DJP N N1 N 0 1 Y N N -2.467 25.171 52.974 0.719 1.155 0.017 N DJP 5 DJP N1 N2 N 0 1 Y N N -3.297 27.421 53.580 0.719 -1.155 0.014 N1 DJP 6 DJP C C4 C 0 1 Y N N -1.061 26.726 54.090 -1.313 0.000 -0.003 C DJP 7 DJP F F1 F 0 1 N N N 0.129 27.043 54.640 -2.664 0.000 -0.017 F DJP 8 DJP H2 H1 H 0 1 N N N -1.928 28.641 54.606 -1.124 -2.139 0.002 H2 DJP 9 DJP H H2 H 0 1 N N N -0.398 24.750 53.518 -1.124 2.139 -0.003 H DJP 10 DJP H3 H3 H 0 1 N N N -4.705 24.937 52.079 3.117 0.001 -0.854 H3 DJP 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 DJP O C2 SING N N 1 DJP N C2 SING Y N 2 DJP N C1 DOUB Y N 3 DJP C2 N1 DOUB Y N 4 DJP C1 C SING Y N 5 DJP N1 C3 SING Y N 6 DJP C C3 DOUB Y N 7 DJP C F SING N N 8 DJP C3 H2 SING N N 9 DJP C1 H SING N N 10 DJP O H3 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 DJP SMILES ACDLabs 12.01 "c1nc(O)ncc1F" DJP InChI InChI 1.03 "InChI=1S/C4H3FN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)" DJP InChIKey InChI 1.03 HPABFFGQPLJKBP-UHFFFAOYSA-N DJP SMILES_CANONICAL CACTVS 3.385 "Oc1ncc(F)cn1" DJP SMILES CACTVS 3.385 "Oc1ncc(F)cn1" DJP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(cnc(n1)O)F" DJP SMILES "OpenEye OEToolkits" 2.0.6 "c1c(cnc(n1)O)F" # 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 DJP "SYSTEMATIC NAME" ACDLabs 12.01 5-fluoropyrimidin-2-ol DJP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 5-fluoranylpyrimidin-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 DJP "Create component" 2017-10-27 RCSB DJP "Initial release" 2018-11-07 RCSB #