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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/C4H4N4O4/c5-1-2(8(11)12)6-4(10)7-3(1)9/h5H2,(H2,6,7,9,10)/f/h6-7H 
UNC InChIKey         InChI                1.02b CLOSWQFGCBFNCK-ZDKSUBDRCP                                                 
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                                          
# 
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    
# 
