data_K37
# 
_chem_comp.id                                    K37 
_chem_comp.name                                  4,5,6,7-TETRABROMO-2-(METHYLSULFANYL)-1H-BENZIMIDAZOLE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H4 Br4 N2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         S-METHYL-4,5,6,7-TETRABROMO-BENZIMIDAZOLE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-05-18 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        479.812 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K37 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1ZOG 
_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 
K37 C1   C1   C  0 1 Y N N 20.891 8.715  19.518 -1.149 -0.473 -0.001 C1   K37 1  
K37 C2   C2   C  0 1 Y N N 21.094 9.283  18.251 -0.785 0.867  -0.001 C2   K37 2  
K37 C3   C3   C  0 1 Y N N 22.017 8.716  17.375 0.545  1.230  0.000  C3   K37 3  
K37 C4   C4   C  0 1 Y N N 21.594 7.577  19.928 -0.182 -1.460 0.000  C4   K37 4  
K37 N5   N5   N  0 1 Y N N 23.321 5.992  19.158 2.341  -1.837 -0.001 N5   K37 5  
K37 C6   C6   C  0 1 Y N N 22.503 7.023  19.036 1.160  -1.111 -0.001 C6   K37 6  
K37 C7   C7   C  0 1 Y N N 22.698 7.585  17.803 1.534  0.242  -0.001 C7   K37 7  
K37 N8   N8   N  0 1 Y N N 23.628 6.907  17.156 2.893  0.283  0.004  N8   K37 8  
K37 C9   C9   C  0 1 Y N N 23.983 5.924  17.995 3.369  -0.938 -0.001 C9   K37 9  
K37 S    S    S  0 1 N N N 25.165 4.681  17.559 5.081  -1.357 -0.001 S    K37 10 
K37 C11  C11  C  0 1 N N N 25.081 3.314  18.742 5.810  0.300  -0.002 C11  K37 11 
K37 BR10 BR10 BR 0 0 N N N 21.314 6.850  21.661 -0.689 -3.282 0.001  BR10 K37 12 
K37 BR11 BR11 BR 0 0 N N N 19.635 9.516  20.699 -2.979 -0.949 0.000  BR11 K37 13 
K37 BR12 BR12 BR 0 0 N N N 20.072 10.803 17.730 -2.123 2.203  0.000  BR12 K37 14 
K37 BR13 BR13 BR 0 0 N N N 22.377 9.450  15.665 1.030  3.058  0.001  BR13 K37 15 
K37 HN5  HN5  H  0 1 N N N 23.420 5.383  19.970 2.422  -2.804 0.000  HN5  K37 16 
K37 H111 1H11 H  0 0 N N N 24.050 2.899  18.831 5.486  0.840  0.888  H111 K37 17 
K37 H112 2H11 H  0 0 N N N 25.826 2.531  18.467 6.897  0.219  -0.002 H112 K37 18 
K37 H113 3H11 H  0 0 N N N 25.207 3.662  19.794 5.486  0.839  -0.892 H113 K37 19 
# 
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 
K37 C1  C2   DOUB Y N 1  
K37 C1  C4   SING Y N 2  
K37 C1  BR11 SING N N 3  
K37 C2  C3   SING Y N 4  
K37 C2  BR12 SING N N 5  
K37 C3  C7   DOUB Y N 6  
K37 C3  BR13 SING N N 7  
K37 C4  C6   DOUB Y N 8  
K37 C4  BR10 SING N N 9  
K37 N5  C6   SING Y N 10 
K37 N5  C9   SING Y N 11 
K37 N5  HN5  SING N N 12 
K37 C6  C7   SING Y N 13 
K37 C7  N8   SING Y N 14 
K37 N8  C9   DOUB Y N 15 
K37 C9  S    SING N N 16 
K37 S   C11  SING N N 17 
K37 C11 H111 SING N N 18 
K37 C11 H112 SING N N 19 
K37 C11 H113 SING N N 20 
# 
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 
K37 SMILES           ACDLabs              10.04 Brc2c1nc(SC)nc1c(Br)c(Br)c2Br                                                     
K37 InChI            InChI                1.02b InChI=1/C8H4Br4N2S/c1-15-8-13-6-4(11)2(9)3(10)5(12)7(6)14-8/h1H3,(H,13,14)/f/h13H 
K37 InChIKey         InChI                1.02b ZIGJZZDDPXRGTL-NDKGDYFDCV                                                         
K37 SMILES_CANONICAL CACTVS               3.341 CSc1[nH]c2c(Br)c(Br)c(Br)c(Br)c2n1                                                
K37 SMILES           CACTVS               3.341 CSc1[nH]c2c(Br)c(Br)c(Br)c(Br)c2n1                                                
K37 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CSc1[nH]c2c(n1)c(c(c(c2Br)Br)Br)Br                                                
K37 SMILES           "OpenEye OEToolkits" 1.5.0 CSc1[nH]c2c(n1)c(c(c(c2Br)Br)Br)Br                                                
# 
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 
K37 "SYSTEMATIC NAME" ACDLabs              10.04 4,5,6,7-tetrabromo-2-(methylsulfanyl)-1H-benzimidazole 
K37 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4,5,6,7-tetrabromo-2-methylsulfanyl-1H-benzimidazole   
# 
