data_UNC # _chem_comp.id UNC _chem_comp.name "5-AMINO-6-NITROPYRIMIDINE-2,4(1H,3H)-DIONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H4 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5-AMINO 6-NITRO URACIL" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-10-28 _chem_comp.pdbx_modified_date 2020-06-17 _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 172.099 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UNC _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 1WRR _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 UNC OD2 OD2 O 0 1 N N N 31.638 25.627 41.062 2.549 -1.548 -0.090 OD2 UNC 1 UNC N4 N4 N 1 1 N N N 32.194 25.773 39.973 2.068 -0.432 0.003 N4 UNC 2 UNC OD1 OD1 O -1 1 N N N 33.380 25.429 39.755 2.797 0.539 0.096 OD1 UNC 3 UNC C4 C4 C 0 1 Y N N 31.484 26.443 38.971 0.598 -0.258 0.002 C4 UNC 4 UNC N3 N3 N 0 1 Y N N 30.215 26.891 39.090 -0.228 -1.355 0.014 N3 UNC 5 UNC C2 C2 C 0 1 Y N N 29.661 27.556 37.998 -1.565 -1.206 0.012 C2 UNC 6 UNC O2 O2 O 0 1 N N N 28.486 27.964 38.058 -2.277 -2.191 0.022 O2 UNC 7 UNC C5 C5 C 0 1 Y N N 32.245 26.670 37.760 0.060 0.984 -0.011 C5 UNC 8 UNC N5 N5 N 0 1 N N N 33.469 26.239 37.651 0.889 2.121 -0.023 N5 UNC 9 UNC C6 C6 C 0 1 Y N N 31.602 27.379 36.655 -1.354 1.122 -0.006 C6 UNC 10 UNC O6 O6 O 0 1 N N N 32.270 27.593 35.635 -1.863 2.228 -0.018 O6 UNC 11 UNC N1 N1 N 0 1 Y N N 30.339 27.790 36.843 -2.126 0.017 0.000 N1 UNC 12 UNC HN3 HN3 H 0 1 N N N 30.143 27.484 39.917 0.156 -2.246 0.023 HN3 UNC 13 UNC HN51 1HN5 H 0 0 N N N 33.472 25.238 37.845 1.850 2.021 0.058 HN51 UNC 14 UNC HN52 2HN5 H 0 0 N N N 34.005 26.399 36.798 0.499 3.004 -0.115 HN52 UNC 15 UNC HN1 HN1 H 0 1 N N N 29.881 28.296 36.085 -3.093 0.105 -0.001 HN1 UNC 16 # # 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 UNC OD2 N4 DOUB N N 1 UNC N4 OD1 SING N N 2 UNC N4 C4 SING N N 3 UNC C4 N3 SING Y N 4 UNC C4 C5 DOUB Y N 5 UNC N3 C2 SING Y N 6 UNC N3 HN3 SING N N 7 UNC C2 O2 DOUB N N 8 UNC C2 N1 SING Y N 9 UNC C5 N5 SING N N 10 UNC C5 C6 SING Y N 11 UNC N5 HN51 SING N N 12 UNC N5 HN52 SING N N 13 UNC C6 O6 DOUB N N 14 UNC C6 N1 SING Y N 15 UNC N1 HN1 SING N N 16 # # 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 UNC SMILES ACDLabs 10.04 "O=[N+]([O-])C1=C(C(=O)NC(=O)N1)N" UNC SMILES_CANONICAL CACTVS 3.341 "NC1=C(NC(=O)NC1=O)[N+]([O-])=O" UNC SMILES CACTVS 3.341 "NC1=C(NC(=O)NC1=O)[N+]([O-])=O" UNC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1(=C(NC(=O)NC1=O)[N+](=O)[O-])N" UNC SMILES "OpenEye OEToolkits" 1.5.0 "C1(=C(NC(=O)NC1=O)[N+](=O)[O-])N" UNC InChI InChI 1.03 "InChI=1S/C4H4N4O4/c5-1-2(8(11)12)6-4(10)7-3(1)9/h5H2,(H2,6,7,9,10)" UNC InChIKey InChI 1.03 CLOSWQFGCBFNCK-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 UNC "SYSTEMATIC NAME" ACDLabs 10.04 "5-amino-6-nitropyrimidine-2,4(1H,3H)-dione" UNC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-amino-6-nitro-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 UNC "Create component" 2004-10-28 RCSB UNC "Modify descriptor" 2011-06-04 RCSB UNC "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id UNC _pdbx_chem_comp_synonyms.name "5-AMINO 6-NITRO URACIL" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##