data_6UA
# 
_chem_comp.id                                    6UA 
_chem_comp.name                                  "6-aminopyrimidine-2,4(3H,5H)-dione" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H5 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-10-27 
_chem_comp.pdbx_modified_date                    2015-07-10 
_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                        127.101 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6UA 
_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        4WS2 
_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 
6UA O2 O1 O 0 1 N N N 27.056 -7.745  40.842 0.378  -2.493 0.000  O2 6UA 1  
6UA C2 C1 C 0 1 N N N 26.632 -8.842  41.332 0.203  -1.289 0.002  C2 6UA 2  
6UA N3 N1 N 0 1 N N N 27.493 -9.653  41.987 1.288  -0.505 -0.001 N3 6UA 3  
6UA C4 C2 C 0 1 N N N 27.023 -10.799 42.551 1.185  0.842  0.000  C4 6UA 4  
6UA O4 O2 O 0 1 N N N 27.897 -11.441 43.292 2.167  1.553  -0.002 O4 6UA 5  
6UA N1 N2 N 0 1 N N N 25.340 -9.198  41.162 -1.056 -0.847 -0.001 N1 6UA 6  
6UA C6 C3 C 0 1 N N N 24.882 -10.354 41.698 -1.358 0.430  0.000  C6 6UA 7  
6UA N6 N3 N 0 1 N N N 23.577 -10.622 41.448 -2.644 0.843  -0.002 N6 6UA 8  
6UA C5 C4 C 0 1 N N N 25.720 -11.203 42.395 -0.215 1.428  0.004  C5 6UA 9  
6UA H1 H1 H 0 1 N N N 28.462 -9.414  42.056 2.168  -0.913 -0.002 H1 6UA 10 
6UA H2 H2 H 0 1 N N N 23.031 -9.985  40.904 -3.362 0.191  -0.004 H2 6UA 11 
6UA H3 H3 H 0 1 N N N 23.160 -11.457 41.808 -2.849 1.791  -0.001 H3 6UA 12 
6UA H4 H4 H 0 1 N N N 25.292 -11.342 43.399 -0.320 2.060  0.885  H4 6UA 13 
6UA H5 H5 H 0 1 N N N 25.732 -12.167 41.865 -0.317 2.062  -0.877 H5 6UA 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 
6UA O2 C2 DOUB N N 1  
6UA N1 C2 SING N N 2  
6UA N1 C6 DOUB N N 3  
6UA C2 N3 SING N N 4  
6UA N6 C6 SING N N 5  
6UA C6 C5 SING N N 6  
6UA N3 C4 SING N N 7  
6UA C5 C4 SING N N 8  
6UA C4 O4 DOUB N N 9  
6UA N3 H1 SING N N 10 
6UA N6 H2 SING N N 11 
6UA N6 H3 SING N N 12 
6UA C5 H4 SING N N 13 
6UA C5 H5 SING 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 
6UA SMILES           ACDLabs              12.01 "O=C1NC(=O)N=C(N)C1"                                         
6UA InChI            InChI                1.03  "InChI=1S/C4H5N3O2/c5-2-1-3(8)7-4(9)6-2/h1H2,(H3,5,6,7,8,9)" 
6UA InChIKey         InChI                1.03  BLOCGUWRFAOSFW-UHFFFAOYSA-N                                  
6UA SMILES_CANONICAL CACTVS               3.385 "NC1=NC(=O)NC(=O)C1"                                         
6UA SMILES           CACTVS               3.385 "NC1=NC(=O)NC(=O)C1"                                         
6UA SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1C(=NC(=O)NC1=O)N"                                         
6UA SMILES           "OpenEye OEToolkits" 1.9.2 "C1C(=NC(=O)NC1=O)N"                                         
# 
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 
6UA "SYSTEMATIC NAME" ACDLabs              12.01 "6-aminopyrimidine-2,4(3H,5H)-dione" 
6UA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 6-azanyl-5H-pyrimidine-2,4-dione     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6UA "Create component" 2014-10-27 RCSB 
6UA "Initial release"  2015-07-15 RCSB 
# 
