data_K32
# 
_chem_comp.id                                    K32 
_chem_comp.name                                  4,5,6,7-TETRABROMO-1H,3H-BENZIMIDAZOL-2-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H2 Br4 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-02-21 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        449.720 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K32 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
K32 BR1 BR1 BR 0 0 N N N 20.811 6.879  22.679 3.710  -3.346 -0.981 BR1 K32 1  
K32 C5  C5  C  0 1 Y N N 21.288 7.411  20.922 2.699  -2.104 0.038  C5  K32 2  
K32 C2  C2  C  0 1 Y N N 20.676 8.501  20.299 1.571  -1.423 -0.430 C2  K32 3  
K32 BR2 BR2 BR 0 0 N N N 19.342 9.456  21.226 0.982  -1.748 -2.232 BR2 K32 4  
K32 C7  C7  C  0 1 Y N N 22.262 6.675  20.273 3.088  -1.842 1.332  C7  K32 5  
K32 N14 N14 N  0 1 N N N 22.972 5.603  20.660 4.158  -2.364 2.059  N14 K32 6  
K32 C13 C13 C  0 1 N N N 23.753 5.352  19.602 4.148  -1.787 3.361  C13 K32 7  
K32 O10 O10 O  0 1 N N N 24.585 4.365  19.625 4.935  -2.008 4.270  O10 K32 8  
K32 N6  N6  N  0 1 N N N 23.608 6.189  18.552 3.034  -0.901 3.387  N6  K32 9  
K32 C8  C8  C  0 1 Y N N 22.646 7.041  18.978 2.400  -0.946 2.145  C8  K32 10 
K32 C4  C4  C  0 1 Y N N 22.019 8.131  18.379 1.287  -0.264 1.707  C4  K32 11 
K32 BR3 BR3 BR 0 0 N N N 22.589 8.576  16.659 0.426  0.935  2.900  BR3 K32 12 
K32 C3  C3  C  0 1 Y N N 21.025 8.886  19.007 0.873  -0.513 0.394  C3  K32 13 
K32 BR4 BR4 BR 0 0 N N N 20.164 10.383 18.141 -0.676 0.410  -0.273 BR4 K32 14 
K32 H14 H14 H  0 1 N N N 22.928 5.111  21.529 4.829  -3.041 1.718  H14 K32 15 
K32 H6  H6  H  0 1 N N N 24.091 6.181  17.677 2.741  -0.327 4.168  H6  K32 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 
K32 BR1 C5  SING N N 1  
K32 C5  C7  SING Y N 2  
K32 C5  C2  DOUB Y N 3  
K32 C2  C3  SING Y N 4  
K32 C2  BR2 SING N N 5  
K32 C7  C8  DOUB Y N 6  
K32 C7  N14 SING N N 7  
K32 N14 C13 SING N N 8  
K32 N14 H14 SING N N 9  
K32 C13 N6  SING N N 10 
K32 C13 O10 DOUB N N 11 
K32 N6  C8  SING N N 12 
K32 N6  H6  SING N N 13 
K32 C8  C4  SING Y N 14 
K32 C4  BR3 SING N N 15 
K32 C4  C3  DOUB Y N 16 
K32 C3  BR4 SING N N 17 
# 
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 
K32 SMILES           ACDLabs              10.04 "Brc1c2c(c(Br)c(Br)c1Br)NC(=O)N2"                                          
K32 SMILES_CANONICAL CACTVS               3.341 "Brc1c(Br)c(Br)c2NC(=O)Nc2c1Br"                                            
K32 SMILES           CACTVS               3.341 "Brc1c(Br)c(Br)c2NC(=O)Nc2c1Br"                                            
K32 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c12c(c(c(c(c1Br)Br)Br)Br)NC(=O)N2"                                        
K32 SMILES           "OpenEye OEToolkits" 1.5.0 "c12c(c(c(c(c1Br)Br)Br)Br)NC(=O)N2"                                        
K32 InChI            InChI                1.03  "InChI=1S/C7H2Br4N2O/c8-1-2(9)4(11)6-5(3(1)10)12-7(14)13-6/h(H2,12,13,14)" 
K32 InChIKey         InChI                1.03  BMVNFJCUHHTZQU-UHFFFAOYSA-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 
K32 "SYSTEMATIC NAME" ACDLabs              10.04 4,5,6,7-tetrabromo-1,3-dihydro-2H-benzimidazol-2-one 
K32 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4,5,6,7-tetrabromo-1,3-dihydrobenzimidazol-2-one     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
K32 "Create component"  2007-02-21 RCSB 
K32 "Modify descriptor" 2011-06-04 RCSB 
# 
