data_URC
# 
_chem_comp.id                                    URC 
_chem_comp.name                                  "URIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H4 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         7,9-DIHYDRO-1H-PURINE-2,6,8(3H)-TRIONE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-03-15 
_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                        168.110 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     URC 
_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        1L5S 
_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 
URC N1  N1  N 0 1 Y N N 38.217 -59.800 98.395  0.666  -0.000 -2.030 N1  URC 1  
URC C2  C2  C 0 1 Y N N 36.879 -59.858 98.272  -0.678 -0.001 -2.078 C2  URC 2  
URC C6  C6  C 0 1 Y N N 38.820 -59.260 99.467  1.311  0.000  -0.845 C6  URC 3  
URC N3  N3  N 0 1 Y N N 36.075 -59.372 99.225  -1.417 0.004  -0.953 N3  URC 4  
URC O11 O11 O 0 1 N N N 36.388 -60.365 97.276  -1.236 -0.001 -3.159 O11 URC 5  
URC C4  C4  C 0 1 Y N N 36.584 -58.819 100.325 -0.804 -0.000 0.278  C4  URC 6  
URC C5  C5  C 0 1 Y N N 37.918 -58.723 100.521 0.561  -0.000 0.347  C5  URC 7  
URC N9  N9  N 0 1 Y N N 36.036 -58.287 101.377 -1.282 -0.000 1.564  N9  URC 8  
URC O13 O13 O 0 1 N N N 40.032 -59.193 99.613  2.529  0.000  -0.807 O13 URC 9  
URC N7  N7  N 0 1 Y N N 38.101 -58.147 101.671 0.906  -0.000 1.703  N7  URC 10 
URC C8  C8  C 0 1 Y N N 36.945 -57.866 102.224 -0.238 -0.000 2.415  C8  URC 11 
URC O24 O24 O 0 1 N N N 36.753 -57.327 103.300 -0.316 -0.000 3.629  O24 URC 12 
URC HN1 HN1 H 0 1 N N N 38.797 -60.180 97.647  1.176  0.000  -2.855 HN1 URC 13 
URC HN3 HN3 H 0 1 N N N 35.063 -59.424 99.112  -2.385 0.004  -1.011 HN3 URC 14 
URC HN9 HN9 H 0 1 N N N 35.378 -58.927 101.821 -2.218 -0.000 1.819  HN9 URC 15 
URC HN7 HN7 H 0 1 N N N 39.014 -57.946 102.078 1.806  -0.000 2.065  HN7 URC 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 
URC N1 C2  SING Y N 1  
URC N1 C6  SING Y N 2  
URC N1 HN1 SING N N 3  
URC C2 N3  SING Y N 4  
URC C2 O11 DOUB N N 5  
URC C6 C5  SING Y N 6  
URC C6 O13 DOUB N N 7  
URC N3 C4  SING Y N 8  
URC N3 HN3 SING N N 9  
URC C4 C5  DOUB Y N 10 
URC C4 N9  SING Y N 11 
URC C5 N7  SING Y N 12 
URC N9 C8  SING Y N 13 
URC N9 HN9 SING N N 14 
URC N7 C8  SING Y N 15 
URC N7 HN7 SING N N 16 
URC C8 O24 DOUB N N 17 
# 
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 
URC SMILES           ACDLabs              10.04 O=C1C2=C(NC(=O)N1)NC(=O)N2                                                      
URC InChI            InChI                1.02b InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/f/h6-9H 
URC InChIKey         InChI                1.02b LEHOTFFKMJEONL-FTDCRCCWCN                                                       
URC SMILES_CANONICAL CACTVS               3.341 O=C1NC(=O)C2=C(N1)NC(=O)N2                                                      
URC SMILES           CACTVS               3.341 O=C1NC(=O)C2=C(N1)NC(=O)N2                                                      
URC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C12=C(NC(=O)N1)NC(=O)NC2=O                                                      
URC SMILES           "OpenEye OEToolkits" 1.5.0 C12=C(NC(=O)N1)NC(=O)NC2=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 
URC "SYSTEMATIC NAME" ACDLabs              10.04 7,9-dihydro-1H-purine-2,6,8(3H)-trione 
URC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 7,9-dihydro-3H-purine-2,6,8-trione     
# 
