data_DUC
# 
_chem_comp.id                                    DUC 
_chem_comp.name                                  DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H6 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         DIHYDROURACIL 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-03-18 
_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                        114.103 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DUC 
_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        1UAQ 
_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 
DUC N3  N3  N 0 1 N N N -13.318 -2.720 9.828  -1.025 0.086  -0.007 N3  DUC 1  
DUC C2  C2  C 0 1 N N N -12.168 -2.234 10.393 -0.360 -0.000 1.155  C2  DUC 2  
DUC O2  O2  O 0 1 N N N -12.207 -1.526 11.374 -0.987 -0.105 2.191  O2  DUC 3  
DUC N1  N1  N 0 1 N N N -10.981 -2.780 9.914  0.981  0.031  1.202  N1  DUC 4  
DUC C6  C6  C 0 1 N N N -10.989 -3.699 8.887  1.770  0.280  -0.006 C6  DUC 5  
DUC C5  C5  C 0 1 N N N -12.130 -4.130 8.299  1.086  -0.375 -1.207 C5  DUC 6  
DUC C4  C4  C 0 1 N N N -13.412 -3.694 8.807  -0.384 -0.042 -1.183 C4  DUC 7  
DUC O4  O4  O 0 1 N N N -14.134 -4.835 9.305  -0.987 0.114  -2.223 O4  DUC 8  
DUC HN3 HN3 H 0 1 N N N -14.180 -2.321 10.200 -1.983 0.237  -0.000 HN3 DUC 9  
DUC HN1 HN1 H 0 1 N N N -10.089 -2.501 10.323 1.434  -0.113 2.047  HN1 DUC 10 
DUC H61 1H6 H 0 1 N N N -10.324 -3.307 8.081  2.767  -0.140 0.118  H61 DUC 11 
DUC H62 2H6 H 0 1 N N N -10.432 -4.599 9.238  1.847  1.354  -0.174 H62 DUC 12 
DUC H51 1H5 H 0 1 N N N -12.080 -3.888 7.211  1.530  0.000  -2.129 H51 DUC 13 
DUC H52 2H5 H 0 1 N N N -12.118 -5.244 8.279  1.215  -1.457 -1.154 H52 DUC 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 
DUC N3 C2  SING N N 1  
DUC N3 C4  SING N N 2  
DUC N3 HN3 SING N N 3  
DUC C2 O2  DOUB N N 4  
DUC C2 N1  SING N N 5  
DUC N1 C6  SING N N 6  
DUC N1 HN1 SING N N 7  
DUC C6 C5  SING N N 8  
DUC C6 H61 SING N N 9  
DUC C6 H62 SING N N 10 
DUC C5 C4  SING N N 11 
DUC C5 H51 SING N N 12 
DUC C5 H52 SING N N 13 
DUC C4 O4  DOUB 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 
DUC SMILES           ACDLabs              10.04 O=C1NC(=O)NCC1                                                  
DUC InChI            InChI                1.02b InChI=1/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)/f/h5-6H 
DUC InChIKey         InChI                1.02b OIVLITBTBDPEFK-JYEHRPOACO                                       
DUC SMILES_CANONICAL CACTVS               3.341 O=C1CCNC(=O)N1                                                  
DUC SMILES           CACTVS               3.341 O=C1CCNC(=O)N1                                                  
DUC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CNC(=O)NC1=O                                                  
DUC SMILES           "OpenEye OEToolkits" 1.5.0 C1CNC(=O)NC1=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 
DUC "SYSTEMATIC NAME" ACDLabs              10.04 dihydropyrimidine-2,4(1H,3H)-dione 
DUC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1,3-diazinane-2,4-dione            
# 
