data_1RT
# 
_chem_comp.id                                    1RT 
_chem_comp.name                                  "4-amino-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H5 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-05-10 
_chem_comp.pdbx_modified_date                    2013-05-24 
_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                        155.111 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1RT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4JGC 
_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 
1RT N1  N1  N 0 1 N N N 347.251 -70.237 434.097 1.596  -1.299 -0.022 N1  1XX 1  
1RT C2  C2  C 0 1 N N N 346.261 -71.230 434.027 2.167  -0.084 -0.004 C2  1XX 2  
1RT O2  O2  O 0 1 N N N 346.565 -72.417 434.320 3.384  -0.007 -0.005 O2  1XX 3  
1RT N3  N3  N 0 1 N N N 345.004 -70.898 433.637 1.452  1.038  0.015  N3  1XX 4  
1RT C4  C4  C 0 1 N N N 344.675 -69.626 433.323 0.126  1.000  0.017  C4  1XX 5  
1RT N4  N4  N 0 1 N N N 343.400 -69.375 432.938 -0.607 2.158  0.042  N4  1XX 6  
1RT C5  C5  C 0 1 N N N 345.637 -68.629 433.400 -0.540 -0.308 -0.002 C5  1XX 7  
1RT C6  C6  C 0 1 N N N 346.928 -68.968 433.802 0.254  -1.441 -0.027 C6  1XX 8  
1RT C21 C21 C 0 1 N N N 345.326 -67.199 433.037 -2.007 -0.411 -0.001 C21 1XX 9  
1RT O22 O22 O 0 1 N N N 344.127 -66.845 432.841 -2.540 -1.500 0.083  O22 1XX 10 
1RT O23 O23 O 0 1 N N N 346.309 -66.410 432.905 -2.761 0.703  -0.092 O23 1XX 11 
1RT H1  H1  H 0 1 N N N 342.735 -70.121 432.893 -1.574 2.122  -0.031 H1  1XX 12 
1RT H2  H2  H 0 1 N N N 343.124 -68.444 432.699 -0.159 3.014  0.132  H2  1XX 13 
1RT H4  H4  H 0 1 N N N 347.681 -68.197 433.877 -0.193 -2.424 -0.041 H4  1XX 14 
1RT H5  H5  H 0 1 N N N 345.994 -65.552 432.646 -3.721 0.585  -0.087 H5  1XX 15 
1RT H6  H6  H 0 1 N N N 348.186 -70.472 434.363 2.158  -2.089 -0.036 H6  1XX 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 
1RT O22 C21 DOUB N N 1  
1RT O23 C21 SING N N 2  
1RT N4  C4  SING N N 3  
1RT C21 C5  SING N N 4  
1RT C4  C5  SING N N 5  
1RT C4  N3  DOUB N N 6  
1RT C5  C6  DOUB N N 7  
1RT N3  C2  SING N N 8  
1RT C6  N1  SING N N 9  
1RT C2  N1  SING N N 10 
1RT C2  O2  DOUB N N 11 
1RT N4  H1  SING N N 12 
1RT N4  H2  SING N N 13 
1RT C6  H4  SING N N 14 
1RT O23 H5  SING N N 15 
1RT N1  H6  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 
1RT SMILES           ACDLabs              12.01 "O=C1N=C(N)C(C(=O)O)=CN1"                                                
1RT InChI            InChI                1.03  "InChI=1S/C5H5N3O3/c6-3-2(4(9)10)1-7-5(11)8-3/h1H,(H,9,10)(H3,6,7,8,11)" 
1RT InChIKey         InChI                1.03  BLQMCTXZEMGOJM-UHFFFAOYSA-N                                              
1RT SMILES_CANONICAL CACTVS               3.370 "NC1=NC(=O)NC=C1C(O)=O"                                                  
1RT SMILES           CACTVS               3.370 "NC1=NC(=O)NC=C1C(O)=O"                                                  
1RT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1=C(C(=NC(=O)N1)N)C(=O)O"                                              
1RT SMILES           "OpenEye OEToolkits" 1.7.6 "C1=C(C(=NC(=O)N1)N)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 
1RT "SYSTEMATIC NAME" ACDLabs              12.01 "4-amino-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid"    
1RT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-azanyl-2-oxidanylidene-1H-pyrimidine-5-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1RT "Create component" 2013-05-10 RCSB 
1RT "Initial release"  2013-05-29 RCSB 
# 
