data_UAA
# 
_chem_comp.id                                    UAA 
_chem_comp.name                                  "URACIL-6-ACETIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H6 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         6-CARBOXYMETHYLURACIL 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-01-14 
_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                        170.123 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UAA 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1GT8 
_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 
UAA O2   O2   O 0 1 N N N 44.876 75.750 49.402 1.627  -1.332 4.433  O2   UAA 1  
UAA N3   N3   N 0 1 N N N 44.330 73.716 48.586 3.318  -0.241 3.341  N3   UAA 2  
UAA C4   C4   C 0 1 N N N 44.317 72.354 48.559 3.804  0.532  2.298  C4   UAA 3  
UAA C5   C5   C 0 1 N N N 45.050 71.731 49.639 2.789  0.930  1.282  C5   UAA 4  
UAA C6   C6   C 0 1 N N N 45.684 72.534 50.577 1.511  0.540  1.416  C6   UAA 5  
UAA C7   C7   C 0 1 N N N 46.483 71.924 51.720 0.441  0.902  0.436  C7   UAA 6  
UAA C8   C8   C 0 1 N N N 47.952 71.733 51.376 0.289  -0.097 -0.672 C8   UAA 7  
UAA O8A  O8A  O 0 1 N N N 48.416 71.995 50.279 0.939  -1.122 -0.811 O8A  UAA 8  
UAA O8B  O8B  O 0 1 N N N 48.774 71.267 52.329 -0.691 0.299  -1.524 O8B  UAA 9  
UAA O4   O4   O 0 1 N N N 43.734 71.708 47.695 4.975  0.883  2.183  O4   UAA 10 
UAA C2   C2   C 0 1 N N N 44.939 74.540 49.489 2.012  -0.615 3.440  C2   UAA 11 
UAA N1   N1   N 0 1 N N N 45.620 73.921 50.487 1.123  -0.230 2.490  N1   UAA 12 
UAA H3   H3   H 0 1 N N N 43.829 74.171 47.850 3.968  -0.539 4.062  H3   UAA 13 
UAA H5   H5   H 0 1 N N N 45.103 70.655 49.715 3.126  1.535  0.448  H5   UAA 14 
UAA H7C1 1H7C H 0 0 N N N 46.058 70.931 51.930 0.701  1.872  0.008  H7C1 UAA 15 
UAA H7C2 2H7C H 0 0 N N N 46.415 72.596 52.588 -0.500 0.969  0.987  H7C2 UAA 16 
UAA H1   H1   H 0 1 N N N 46.088 74.476 51.175 0.148  -0.506 2.559  H1   UAA 17 
UAA HO1  HO1  H 0 1 N N N 49.657 71.206 51.984 -0.813 -0.336 -2.262 HO1  UAA 18 
# 
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 
UAA O2  C2   DOUB N N 1  
UAA N3  C4   SING N N 2  
UAA N3  C2   SING N N 3  
UAA N3  H3   SING N N 4  
UAA C4  C5   SING N N 5  
UAA C4  O4   DOUB N N 6  
UAA C5  C6   DOUB N N 7  
UAA C5  H5   SING N N 8  
UAA C6  C7   SING N N 9  
UAA C6  N1   SING N N 10 
UAA C7  C8   SING N N 11 
UAA C7  H7C1 SING N N 12 
UAA C7  H7C2 SING N N 13 
UAA C8  O8A  DOUB N N 14 
UAA C8  O8B  SING N N 15 
UAA C2  N1   SING N N 16 
UAA N1  H1   SING N N 17 
UAA HO1 O8B  SING N N 18 
# 
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 
UAA SMILES           ACDLabs              10.04 O=C1NC(=CC(=O)N1)CC(=O)O                                                                 
UAA InChI            InChI                1.02b InChI=1/C6H6N2O4/c9-4-1-3(2-5(10)11)7-6(12)8-4/h1H,2H2,(H,10,11)(H2,7,8,9,12)/f/h7-8,10H 
UAA InChIKey         InChI                1.02b NQAUNZZEYKWTHM-AXOSNDEHCV                                                                
UAA SMILES_CANONICAL CACTVS               3.341 OC(=O)CC1=CC(=O)NC(=O)N1                                                                 
UAA SMILES           CACTVS               3.341 OC(=O)CC1=CC(=O)NC(=O)N1                                                                 
UAA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1=C(NC(=O)NC1=O)CC(=O)O                                                                 
UAA SMILES           "OpenEye OEToolkits" 1.5.0 C1=C(NC(=O)NC1=O)CC(=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 
UAA "SYSTEMATIC NAME" ACDLabs              10.04 "(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)acetic acid" 
UAA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(2,6-dioxo-3H-pyrimidin-4-yl)ethanoic acid"            
# 
