data_K68
# 
_chem_comp.id                                    K68 
_chem_comp.name                                  "(4,5,6,7-tetrabromo-1H-benzimidazol-1-yl)acetic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H4 Br4 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-12-04 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        491.756 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K68 
_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        3KXJ 
_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 
K68 C1   C1   C  0 1 Y N N 21.980 7.095  20.274 -1.305 1.226  0.101  C1   K68 1  
K68 C2   C2   C  0 1 Y N N 22.989 6.505  19.577 -0.065 1.847  0.281  C2   K68 2  
K68 C3   C3   C  0 1 Y N N 23.248 7.050  18.343 1.097  1.062  0.361  C3   K68 3  
K68 C4   C4   C  0 1 Y N N 22.567 8.133  17.747 1.008  -0.320 0.261  C4   K68 4  
K68 C5   C5   C  0 1 Y N N 21.558 8.684  18.510 -0.223 -0.918 0.083  C5   K68 5  
K68 C6   C6   C  0 1 Y N N 21.273 8.159  19.759 -1.375 -0.147 0.009  C6   K68 6  
K68 BR13 BR13 BR 0 0 N N N 21.652 6.349  21.952 -2.881 2.266  -0.009 BR13 K68 7  
K68 BR15 BR15 BR 0 0 N N N 19.901 8.960  20.797 -3.052 -0.987 -0.234 BR15 K68 8  
K68 BR17 BR17 BR 0 0 N N N 20.521 10.147 17.866 -0.341 -2.801 -0.053 BR17 K68 9  
K68 BR19 BR19 BR 0 0 N N N 22.963 8.898  16.027 2.571  -1.380 0.367  BR19 K68 10 
K68 N21  N21  N  0 1 Y N N 23.822 5.447  19.821 0.322  3.142  0.409  N21  K68 11 
K68 C23  C23  C  0 1 Y N N 24.605 5.366  18.713 1.613  3.200  0.558  C23  K68 12 
K68 N25  N25  N  0 1 Y N N 24.223 6.338  17.846 2.143  1.947  0.536  N25  K68 13 
K68 C28  C28  C  0 1 N N N 24.714 6.765  16.596 3.559  1.601  0.674  C28  K68 14 
K68 C30  C30  C  0 1 N N N 25.037 5.693  15.709 4.176  1.453  -0.693 C30  K68 15 
K68 O32  O32  O  0 1 N N N 24.870 6.126  14.543 3.501  1.620  -1.682 O32  K68 16 
K68 O34  O34  O  0 1 N N N 25.463 4.642  16.267 5.475  1.136  -0.813 O34  K68 17 
K68 H23  H23  H  0 1 N N N 25.397 4.650  18.550 2.181  4.110  0.681  H23  K68 18 
K68 H28  H28  H  0 1 N N N 23.939 7.382  16.118 4.075  2.390  1.221  H28  K68 19 
K68 H28A H28A H  0 0 N N N 25.628 7.351  16.770 3.652  0.661  1.218  H28A K68 20 
K68 HO34 HO34 H  0 0 N N N 25.726 4.015  15.604 5.825  1.052  -1.711 HO34 K68 21 
# 
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 
K68 C2   C1   DOUB Y N 1  
K68 C6   C1   SING Y N 2  
K68 C1   BR13 SING N N 3  
K68 C3   C2   SING Y N 4  
K68 C2   N21  SING Y N 5  
K68 C4   C3   DOUB Y N 6  
K68 N25  C3   SING Y N 7  
K68 BR19 C4   SING N N 8  
K68 C4   C5   SING Y N 9  
K68 BR17 C5   SING N N 10 
K68 C5   C6   DOUB Y N 11 
K68 C6   BR15 SING N N 12 
K68 C23  N21  DOUB Y N 13 
K68 N25  C23  SING Y N 14 
K68 C23  H23  SING N N 15 
K68 C28  N25  SING N N 16 
K68 C30  C28  SING N N 17 
K68 C28  H28  SING N N 18 
K68 C28  H28A SING N N 19 
K68 O32  C30  DOUB N N 20 
K68 C30  O34  SING N N 21 
K68 O34  HO34 SING N N 22 
# 
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 
K68 SMILES_CANONICAL CACTVS               3.352 "OC(=O)Cn1cnc2c(Br)c(Br)c(Br)c(Br)c12"                                                  
K68 SMILES           CACTVS               3.352 "OC(=O)Cn1cnc2c(Br)c(Br)c(Br)c(Br)c12"                                                  
K68 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1nc2c(n1CC(=O)O)c(c(c(c2Br)Br)Br)Br"                                                  
K68 SMILES           "OpenEye OEToolkits" 1.7.0 "c1nc2c(n1CC(=O)O)c(c(c(c2Br)Br)Br)Br"                                                  
K68 InChI            InChI                1.03  "InChI=1S/C9H4Br4N2O2/c10-4-5(11)7(13)9-8(6(4)12)14-2-15(9)1-3(16)17/h2H,1H2,(H,16,17)" 
K68 InChIKey         InChI                1.03  WIMPWBKZHKEQQS-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 
K68 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-(4,5,6,7-tetrabromobenzimidazol-1-yl)ethanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
K68 "Create component"     2009-12-04 RCSB 
K68 "Modify aromatic_flag" 2011-06-04 RCSB 
K68 "Modify descriptor"    2011-06-04 RCSB 
# 
