data_BR8
# 
_chem_comp.id                                    BR8 
_chem_comp.name                                  "BARBITURIC ACID" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H4 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-12-19 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        128.086 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BR8 
_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        3ZGU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
BR8 N1   N1   N 0 1 N N N 38.201 46.884 8.226  1.186  -0.675 -0.000 N1   BR8 1  
BR8 C2   C2   C 0 1 N N N 38.386 45.834 9.101  -0.000 -1.295 -0.000 C2   BR8 2  
BR8 O2   O2   O 0 1 N N N 39.201 44.939 8.917  -0.000 -2.510 0.000  O2   BR8 3  
BR8 N3   N3   N 0 1 N N N 37.592 45.853 10.226 -1.186 -0.675 -0.000 N3   BR8 4  
BR8 C4   C4   C 0 1 N N N 36.474 46.628 10.416 -1.288 0.671  -0.000 C4   BR8 5  
BR8 O4   O4   O 0 1 N N N 35.728 46.527 11.377 -2.369 1.219  0.000  O4   BR8 6  
BR8 C5   C5   C 0 1 N N N 36.209 47.632 9.344  0.000  1.472  -0.000 C5   BR8 7  
BR8 C6   C6   C 0 1 N N N 37.373 47.946 8.476  1.288  0.671  -0.000 C6   BR8 8  
BR8 O8   O8   O 0 1 N N N 37.520 49.068 8.035  2.369  1.219  0.000  O8   BR8 9  
BR8 H1   H1   H 0 1 N N N 38.700 46.869 7.359  1.996  -1.209 0.004  H1   BR8 10 
BR8 H3   H3   H 0 1 N N N 37.854 45.245 10.975 -1.996 -1.209 -0.000 H3   BR8 11 
BR8 H51C H51C H 0 0 N N N 35.402 47.244 8.705  -0.000 2.114  -0.881 H51C BR8 12 
BR8 H52C H52C H 0 0 N N N 35.880 48.565 9.824  0.000  2.114  0.881  H52C BR8 13 
# 
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 
BR8 N1 C2   SING N N 1  
BR8 N1 C6   SING N N 2  
BR8 C2 O2   DOUB N N 3  
BR8 C2 N3   SING N N 4  
BR8 N3 C4   SING N N 5  
BR8 C4 O4   DOUB N N 6  
BR8 C4 C5   SING N N 7  
BR8 C5 C6   SING N N 8  
BR8 C6 O8   DOUB N N 9  
BR8 N1 H1   SING N N 10 
BR8 N3 H3   SING N N 11 
BR8 C5 H51C SING N N 12 
BR8 C5 H52C SING N N 13 
# 
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 
BR8 SMILES           ACDLabs              12.01 "O=C1NC(=O)NC(=O)C1"                                         
BR8 InChI            InChI                1.03  "InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)" 
BR8 InChIKey         InChI                1.03  HNYOPLTXPVRDBG-UHFFFAOYSA-N                                  
BR8 SMILES_CANONICAL CACTVS               3.385 "O=C1CC(=O)NC(=O)N1"                                         
BR8 SMILES           CACTVS               3.385 "O=C1CC(=O)NC(=O)N1"                                         
BR8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1C(=O)NC(=O)NC1=O"                                         
BR8 SMILES           "OpenEye OEToolkits" 1.9.2 "C1C(=O)NC(=O)NC1=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 
BR8 "SYSTEMATIC NAME" ACDLabs              12.01 "pyrimidine-2,4,6(1H,3H,5H)-trione" 
BR8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 1,3-diazinane-2,4,6-trione          
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
BR8 "Create component"  2012-12-19 EBI  
BR8 "Initial release"   2013-05-22 RCSB 
BR8 "Modify descriptor" 2014-09-05 RCSB 
# 
