data_ORO
# 
_chem_comp.id                                    ORO 
_chem_comp.name                                  "OROTIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H4 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        156.096 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ORO 
_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        1D3G 
_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 
ORO N1  N1  N 0 1 Y N N 41.864 32.767 4.711 1.126  0.005  0.042  N1  ORO 1  
ORO C2  C2  C 0 1 Y N N 40.857 33.656 5.061 1.193  -0.001 -1.299 C2  ORO 2  
ORO O2  O2  O 0 1 N N N 40.244 34.314 4.225 2.284  -0.001 -1.836 O2  ORO 3  
ORO N3  N3  N 0 1 Y N N 40.585 33.763 6.410 0.088  -0.000 -2.063 N3  ORO 4  
ORO C4  C4  C 0 1 Y N N 41.209 33.080 7.435 -1.135 -0.000 -1.495 C4  ORO 5  
ORO O4  O4  O 0 1 N N N 40.885 33.237 8.597 -2.138 0.000  -2.184 O4  ORO 6  
ORO C5  C5  C 0 1 Y N N 42.243 32.159 7.006 -1.236 -0.000 -0.030 C5  ORO 7  
ORO C6  C6  C 0 1 Y N N 42.525 32.066 5.699 -0.087 -0.000 0.695  C6  ORO 8  
ORO C7  C7  C 0 1 N N N 43.565 31.079 5.191 -0.139 -0.000 2.177  C7  ORO 9  
ORO O71 O71 O 0 1 N N N 44.647 30.922 5.742 -1.211 -0.000 2.746  O71 ORO 10 
ORO O72 O72 O 0 1 N N N 43.070 30.456 4.222 1.002  -0.000 2.891  O72 ORO 11 
ORO HN1 HN1 H 0 1 N N N 42.553 33.262 4.146 1.945  0.004  0.561  HN1 ORO 12 
ORO HN3 HN3 H 0 1 N N N 39.846 34.414 6.677 0.170  -0.000 -3.030 HN3 ORO 13 
ORO H5  H5  H 0 1 N N N 42.826 31.516 7.687 -2.199 -0.000 0.457  H5  ORO 14 
ORO HO7 HO7 H 0 1 N N N 43.719 29.839 3.904 0.968  -0.000 3.857  HO7 ORO 15 
# 
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 
ORO N1  C2  SING Y N 1  
ORO N1  C6  SING Y N 2  
ORO N1  HN1 SING N N 3  
ORO C2  O2  DOUB N N 4  
ORO C2  N3  SING Y N 5  
ORO N3  C4  SING Y N 6  
ORO N3  HN3 SING N N 7  
ORO C4  O4  DOUB N N 8  
ORO C4  C5  SING Y N 9  
ORO C5  C6  DOUB Y N 10 
ORO C5  H5  SING N N 11 
ORO C6  C7  SING N N 12 
ORO C7  O71 DOUB N N 13 
ORO C7  O72 SING N N 14 
ORO O72 HO7 SING N N 15 
# 
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 
ORO SMILES           ACDLabs              10.04 O=C(O)C1=CC(=O)NC(=O)N1                                                         
ORO InChI            InChI                1.02b InChI=1/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/f/h6-7,9H 
ORO InChIKey         InChI                1.02b PXQPEWDEAKTCGB-BZTMKREHCW                                                       
ORO SMILES_CANONICAL CACTVS               3.341 OC(=O)C1=CC(=O)NC(=O)N1                                                         
ORO SMILES           CACTVS               3.341 OC(=O)C1=CC(=O)NC(=O)N1                                                         
ORO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1=C(NC(=O)NC1=O)C(=O)O                                                         
ORO SMILES           "OpenEye OEToolkits" 1.5.0 C1=C(NC(=O)NC1=O)C(=O)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 
ORO "SYSTEMATIC NAME" ACDLabs              10.04 "2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" 
ORO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2,6-dioxo-3H-pyrimidine-4-carboxylic acid"                
# 
