data_DS1 # _chem_comp.id DS1 _chem_comp.name 2-aminopyrimidin-5-ol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H5 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-02 _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 111.102 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DS1 _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 6BHB _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 DS1 C3 C1 C 0 1 Y N N -1.144 26.421 54.458 0.632 1.194 -0.016 C3 DS1 1 DS1 C2 C2 C 0 1 Y N N -1.062 27.696 54.907 1.343 -0.000 -0.020 C2 DS1 2 DS1 C1 C3 C 0 1 Y N N -2.154 28.503 54.849 0.632 -1.194 -0.013 C1 DS1 3 DS1 O O1 O 0 1 N N N 0.160 28.170 55.417 2.703 -0.000 -0.030 O DS1 4 DS1 N1 N1 N 0 1 Y N N -3.295 28.038 54.364 -0.691 -1.156 -0.003 N1 DS1 5 DS1 N2 N2 N 0 1 Y N N -2.285 25.961 53.975 -0.691 1.156 -0.000 N2 DS1 6 DS1 C C4 C 0 1 Y N N -3.375 26.760 53.919 -1.336 0.000 0.001 C DS1 7 DS1 N N3 N 0 1 N N N -4.628 26.247 53.387 -2.722 0.000 0.017 N DS1 8 DS1 H4 H1 H 0 1 N N N -0.276 25.779 54.495 1.152 2.141 -0.021 H4 DS1 9 DS1 H2 H2 H 0 1 N N N -2.091 29.523 55.198 1.152 -2.141 -0.016 H2 DS1 10 DS1 H3 H3 H 0 1 N N N 0.060 29.074 55.690 3.103 0.001 0.850 H3 DS1 11 DS1 H1 H4 H 0 1 N N N -4.508 25.294 53.110 -3.207 0.840 0.028 H1 DS1 12 DS1 H H5 H 0 1 N N N -5.337 26.303 54.090 -3.207 -0.840 0.018 H DS1 13 # 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 DS1 N C SING N N 1 DS1 C N2 DOUB Y N 2 DS1 C N1 SING Y N 3 DS1 N2 C3 SING Y N 4 DS1 N1 C1 DOUB Y N 5 DS1 C3 C2 DOUB Y N 6 DS1 C1 C2 SING Y N 7 DS1 C2 O SING N N 8 DS1 C3 H4 SING N N 9 DS1 C1 H2 SING N N 10 DS1 O H3 SING N N 11 DS1 N H1 SING N N 12 DS1 N H SING N N 13 # 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 DS1 SMILES ACDLabs 12.01 "c1c(O)cnc(n1)N" DS1 InChI InChI 1.03 "InChI=1S/C4H5N3O/c5-4-6-1-3(8)2-7-4/h1-2,8H,(H2,5,6,7)" DS1 InChIKey InChI 1.03 NVYMOVCPYONOSF-UHFFFAOYSA-N DS1 SMILES_CANONICAL CACTVS 3.385 "Nc1ncc(O)cn1" DS1 SMILES CACTVS 3.385 "Nc1ncc(O)cn1" DS1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(cnc(n1)N)O" DS1 SMILES "OpenEye OEToolkits" 2.0.6 "c1c(cnc(n1)N)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 DS1 "SYSTEMATIC NAME" ACDLabs 12.01 2-aminopyrimidin-5-ol DS1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 2-azanylpyrimidin-5-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 DS1 "Create component" 2017-11-02 RCSB DS1 "Initial release" 2018-11-07 RCSB #