data_K22
# 
_chem_comp.id                                    K22 
_chem_comp.name                                  4,5,6,7-TETRABROMO-1H,3H-BENZIMIDAZOL-2-THIONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H2 Br4 N2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-03-12 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        465.785 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K22 
_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                  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 
K22 BR1 BR1 BR 0 0 N N N 22.581 8.442  16.782 -0.036 0.252  3.066  BR1 K22 1  
K22 C5  C5  C  0 1 Y N N 22.191 7.858  18.532 0.999  -0.685 1.781  C5  K22 2  
K22 C2  C2  C  0 1 Y N N 21.213 8.612  19.149 0.798  -0.621 0.398  C2  K22 3  
K22 BR2 BR2 BR 0 0 N N N 20.327 10.052 18.253 -0.624 0.484  -0.275 BR2 K22 4  
K22 C7  C7  C  0 1 Y N N 22.805 6.786  19.223 2.025  -1.489 2.220  C7  K22 5  
K22 N14 N14 N  0 1 N N N 23.759 5.877  18.943 2.457  -1.746 3.524  N14 K22 6  
K22 C13 C13 C  0 1 N N N 23.931 5.075  20.033 3.549  -2.641 3.457  C13 K22 7  
K22 S10 S10 S  0 1 N N N 24.965 3.798  20.219 4.406  -3.245 4.738  S10 K22 8  
K22 N6  N6  N  0 1 N N N 23.103 5.464  21.007 3.771  -2.922 2.090  N6  K22 9  
K22 C8  C8  C  0 1 Y N N 22.413 6.498  20.540 2.832  -2.210 1.341  C8  K22 10 
K22 C4  C4  C  0 1 Y N N 21.445 7.253  21.154 2.652  -2.164 -0.023 C4  K22 11 
K22 BR4 BR4 BR 0 0 N N N 20.890 6.886  22.937 3.810  -3.183 -1.128 BR4 K22 12 
K22 C3  C3  C  0 1 Y N N 20.874 8.278  20.441 1.615  -1.352 -0.493 C3  K22 13 
K22 BR3 BR3 BR 0 0 N N N 19.575 9.270  21.298 1.317  -1.247 -2.390 BR3 K22 14 
K22 H6  H6  H  0 1 N N N 23.019 5.054  21.915 4.483  -3.530 1.704  H6  K22 15 
K22 H14 H14 H  0 1 N N N 24.258 5.803  18.080 2.048  -1.351 4.361  H14 K22 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 
K22 BR1 C5  SING N N 1  
K22 C5  C2  DOUB Y N 2  
K22 C5  C7  SING Y N 3  
K22 C2  BR2 SING N N 4  
K22 C2  C3  SING Y N 5  
K22 C7  N14 SING N N 6  
K22 C7  C8  DOUB Y N 7  
K22 N14 C13 SING N N 8  
K22 N14 H14 SING N N 9  
K22 C13 S10 DOUB N N 10 
K22 C13 N6  SING N N 11 
K22 N6  C8  SING N N 12 
K22 N6  H6  SING N N 13 
K22 C8  C4  SING Y N 14 
K22 C4  C3  DOUB Y N 15 
K22 C4  BR4 SING N N 16 
K22 C3  BR3 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 
K22 SMILES           ACDLabs              10.04 Brc1c2c(c(Br)c(Br)c1Br)NC(=S)N2                                                   
K22 InChI            InChI                1.02b InChI=1/C7H2Br4N2S/c8-1-2(9)4(11)6-5(3(1)10)12-7(14)13-6/h(H2,12,13,14)/f/h12-13H 
K22 InChIKey         InChI                1.02b GYVCACUYQFXPLN-BAINRFMOCZ                                                         
K22 SMILES_CANONICAL CACTVS               3.341 Brc1c(Br)c(Br)c2NC(=S)Nc2c1Br                                                     
K22 SMILES           CACTVS               3.341 Brc1c(Br)c(Br)c2NC(=S)Nc2c1Br                                                     
K22 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c12c(c(c(c(c1Br)Br)Br)Br)NC(=S)N2                                                 
K22 SMILES           "OpenEye OEToolkits" 1.5.0 c12c(c(c(c(c1Br)Br)Br)Br)NC(=S)N2                                                 
# 
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 
K22 "SYSTEMATIC NAME" ACDLabs              10.04 4,5,6,7-tetrabromo-1,3-dihydro-2H-benzimidazole-2-thione 
K22 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4,5,6,7-tetrabromo-1,3-dihydrobenzimidazole-2-thione     
# 
