data_WBU # _chem_comp.id WBU _chem_comp.name 5-AMINO-1H-PYRIMIDINE-2,4-DIONE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H5 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-11-05 _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 127.101 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WBU _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 1WBU _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 WBU N1 N1 N 0 1 Y N N 36.005 -2.076 12.475 -1.239 0.001 -1.108 N1 WBU 1 WBU C2 C2 C 0 1 Y N N 35.082 -2.402 11.532 0.036 -0.000 -1.534 C2 WBU 2 WBU O2 O2 O 0 1 N N N 34.747 -1.572 10.711 0.269 -0.000 -2.728 O2 WBU 3 WBU N3 N3 N 0 1 Y N N 34.525 -3.641 11.495 1.059 -0.002 -0.660 N3 WBU 4 WBU C4 C4 C 0 1 Y N N 34.883 -4.587 12.406 0.822 0.002 0.667 C4 WBU 5 WBU O4 O4 O 0 1 N N N 34.380 -5.700 12.370 1.748 0.001 1.457 O4 WBU 6 WBU C5 C5 C 0 1 Y N N 35.858 -4.259 13.410 -0.519 -0.001 1.135 C5 WBU 7 WBU C6 C6 C 0 1 Y N N 36.402 -3.004 13.424 -1.529 0.000 0.234 C6 WBU 8 WBU N01 N01 N 0 1 N N N 36.253 -5.216 14.366 -0.793 -0.001 2.515 N01 WBU 9 WBU H1 H1 H 0 1 N N N 36.409 -1.140 12.484 -1.962 0.002 -1.755 H1 WBU 10 WBU H3 H3 H 0 1 N N N 33.833 -3.864 10.779 1.972 -0.002 -0.986 H3 WBU 11 WBU H6 H6 H 0 1 N N N 37.152 -2.733 14.186 -2.555 0.001 0.569 H6 WBU 12 WBU H011 1H01 H 0 0 N N N 35.847 -6.152 14.356 -0.064 -0.002 3.154 H011 WBU 13 WBU H012 2H01 H 0 0 N N N 36.945 -4.983 15.078 -1.712 0.004 2.826 H012 WBU 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 WBU N1 C2 SING Y N 1 WBU N1 C6 SING Y N 2 WBU N1 H1 SING N N 3 WBU C2 O2 DOUB N N 4 WBU C2 N3 SING Y N 5 WBU N3 C4 SING Y N 6 WBU N3 H3 SING N N 7 WBU C4 O4 DOUB N N 8 WBU C4 C5 SING Y N 9 WBU C5 C6 DOUB Y N 10 WBU C5 N01 SING N N 11 WBU C6 H6 SING N N 12 WBU N01 H011 SING N N 13 WBU N01 H012 SING N N 14 # 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 WBU SMILES ACDLabs 10.04 "O=C1C(N)=CNC(=O)N1" WBU SMILES_CANONICAL CACTVS 3.341 "NC1=CNC(=O)NC1=O" WBU SMILES CACTVS 3.341 "NC1=CNC(=O)NC1=O" WBU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=C(C(=O)NC(=O)N1)N" WBU SMILES "OpenEye OEToolkits" 1.5.0 "C1=C(C(=O)NC(=O)N1)N" WBU InChI InChI 1.03 "InChI=1S/C4H5N3O2/c5-2-1-6-4(9)7-3(2)8/h1H,5H2,(H2,6,7,8,9)" WBU InChIKey InChI 1.03 BISHACNKZIBDFM-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 WBU "SYSTEMATIC NAME" ACDLabs 10.04 "5-aminopyrimidine-2,4(1H,3H)-dione" WBU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-amino-1H-pyrimidine-2,4-dione # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site WBU "Create component" 2004-11-05 RCSB WBU "Modify descriptor" 2011-06-04 RCSB #