data_BBZ
# 
_chem_comp.id                                    BBZ 
_chem_comp.name                                  "2'-(4-DIMETHYLAMINOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H29 N7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        451.566 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BBZ 
_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        447D 
_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 
BBZ C    C    C 0 1 Y N N 10.083 18.517 15.664 1.057  -0.178 -8.472  C    BBZ 1  
BBZ C1   C1   C 0 1 Y N N 8.930  19.861 13.194 0.092  0.072  -5.886  C1   BBZ 2  
BBZ C2   C2   C 0 1 Y N N 10.834 19.387 14.773 1.926  0.141  -7.434  C2   BBZ 3  
BBZ C3   C3   C 0 1 Y N N 10.267 20.035 13.580 1.450  0.266  -6.148  C3   BBZ 4  
BBZ C4   C4   C 0 1 Y N N 8.682  18.384 15.182 -0.296 -0.372 -8.214  C4   BBZ 5  
BBZ C5   C5   C 0 1 Y N N 8.121  19.031 13.992 -0.777 -0.254 -6.929  C5   BBZ 6  
BBZ N    N    N 0 1 N N N 10.667 17.864 16.882 1.542  -0.304 -9.772  N    BBZ 7  
BBZ C6   C6   C 0 1 Y N N 8.401  20.556 11.997 -0.422 0.205  -4.507  C6   BBZ 8  
BBZ C7   C7   C 0 1 Y N N 8.423  21.635 9.994  -0.559 0.066  -2.337  C7   BBZ 9  
BBZ C8   C8   C 0 1 Y N N 7.096  21.547 10.496 -1.724 0.714  -2.790  C8   BBZ 10 
BBZ C9   C9   C 0 1 Y N N 5.951  22.110 9.754  -2.690 1.127  -1.882  C9   BBZ 11 
BBZ C10  C10  C 0 1 Y N N 6.259  22.765 8.486  -2.515 0.907  -0.545  C10  BBZ 12 
BBZ C11  C11  C 0 1 Y N N 7.615  22.845 8.005  -1.363 0.264  -0.077  C11  BBZ 13 
BBZ C12  C12  C 0 1 Y N N 8.696  22.289 8.735  -0.382 -0.151 -0.970  C12  BBZ 14 
BBZ N1   N1   N 0 1 Y N N 9.214  20.988 10.986 0.192  -0.217 -3.429  N1   BBZ 15 
BBZ N2   N2   N 0 1 Y N N 7.131  20.895 11.695 -1.612 0.789  -4.164  N2   BBZ 16 
BBZ C13  C13  C 0 1 Y N N 7.869  23.514 6.753  -1.186 0.032  1.372   C13  BBZ 17 
BBZ C14  C14  C 0 1 Y N N 8.838  24.115 4.762  -0.250 -0.126 3.334   C14  BBZ 18 
BBZ C15  C15  C 0 1 Y N N 7.683  24.904 5.053  -1.608 -0.458 3.490   C15  BBZ 19 
BBZ C16  C16  C 0 1 Y N N 7.206  25.958 4.167  -2.099 -0.803 4.741   C16  BBZ 20 
BBZ C17  C17  C 0 1 Y N N 7.983  26.164 2.960  -1.256 -0.819 5.831   C17  BBZ 21 
BBZ C18  C18  C 0 1 Y N N 9.174  25.353 2.656  0.090  -0.492 5.686   C18  BBZ 22 
BBZ N3   N3   N 0 1 Y N N 8.926  23.234 5.876  -0.057 0.162  2.024   N3   BBZ 23 
BBZ N4   N4   N 0 1 Y N N 7.191  24.487 6.219  -2.178 -0.350 2.234   N4   BBZ 24 
BBZ C19  C19  C 0 1 Y N N 9.610  24.332 3.540  0.594  -0.141 4.448   C19  BBZ 25 
BBZ N5   N5   N 0 1 N N N 9.973  25.548 1.438  0.935  -0.512 6.801   N5   BBZ 26 
BBZ N6   N6   N 0 1 N N N 11.581 26.234 -1.019 1.360  0.549  9.467   N6   BBZ 27 
BBZ C20  C20  C 0 1 N N N 11.495 25.415 1.249  0.110  -0.911 7.948   C20  BBZ 28 
BBZ C21  C21  C 0 1 N N N 11.942 24.948 -0.185 0.941  -0.837 9.230   C21  BBZ 29 
BBZ C22  C22  C 0 1 N N N 10.197 26.797 -0.722 2.185  0.948  8.320   C22  BBZ 30 
BBZ C23  C23  C 0 1 N N N 9.239  25.771 0.039  1.353  0.874  7.039   C23  BBZ 31 
BBZ C24  C24  C 0 1 N N N 11.933 25.217 -2.164 2.247  0.528  10.638  C24  BBZ 32 
BBZ CN1  CN1  C 0 1 N N N 10.244 16.930 18.019 2.940  0.018  -10.066 CN1  BBZ 33 
BBZ CN2  CN2  C 0 1 N N N 11.981 17.815 17.468 0.654  -0.758 -10.844 CN2  BBZ 34 
BBZ H2   H2   H 0 1 N N N 11.894 19.565 15.016 2.977  0.291  -7.637  H2   BBZ 35 
BBZ H3   H3   H 0 1 N N N 10.880 20.689 12.937 2.125  0.515  -5.343  H3   BBZ 36 
BBZ H4   H4   H 0 1 N N N 7.994  17.745 15.761 -0.969 -0.619 -9.022  H4   BBZ 37 
BBZ H5   H5   H 0 1 N N N 7.069  18.890 13.691 -1.828 -0.404 -6.730  H5   BBZ 38 
BBZ H9   H9   H 0 1 N N N 4.915  22.044 10.128 -3.582 1.624  -2.233  H9   BBZ 39 
BBZ H10  H10  H 0 1 N N N 5.451  23.208 7.879  -3.271 1.231  0.154   H10  BBZ 40 
BBZ H12  H12  H 0 1 N N N 9.721  22.363 8.334  0.509  -0.641 -0.608  H12  BBZ 41 
BBZ HN2  HN2  H 0 1 N N N 6.322  20.690 12.282 -2.256 1.183  -4.773  HN2  BBZ 42 
BBZ H16  H16  H 0 1 N N N 6.312  26.562 4.395  -3.142 -1.058 4.861   H16  BBZ 43 
BBZ H17  H17  H 0 1 N N N 7.661  26.953 2.259  -1.641 -1.087 6.804   H17  BBZ 44 
BBZ HN4  HN4  H 0 1 N N N 6.363  24.880 6.666  -3.106 -0.514 2.007   HN4  BBZ 45 
BBZ H19  H19  H 0 1 N N N 10.504 23.736 3.289  1.637  0.116  4.341   H19  BBZ 46 
BBZ H201 1H20 H 0 0 N N N 12.003 26.369 1.520  -0.243 -1.932 7.804   H201 BBZ 47 
BBZ H202 2H20 H 0 0 N N N 11.923 24.740 2.026  -0.744 -0.240 8.031   H202 BBZ 48 
BBZ H211 1H21 H 0 0 N N N 11.493 23.993 -0.546 1.823  -1.470 9.127   H211 BBZ 49 
BBZ H212 2H21 H 0 0 N N N 12.994 24.591 -0.273 0.342  -1.184 10.071  H212 BBZ 50 
BBZ H221 1H22 H 0 0 N N N 10.274 27.756 -0.158 2.538  1.969  8.465   H221 BBZ 51 
BBZ H222 2H22 H 0 0 N N N 9.714  27.168 -1.655 3.040  0.277  8.237   H222 BBZ 52 
BBZ H231 1H23 H 0 0 N N N 9.023  24.833 -0.525 1.953  1.221  6.197   H231 BBZ 53 
BBZ H232 2H23 H 0 0 N N N 8.177  26.102 0.121  0.472  1.507  7.141   H232 BBZ 54 
BBZ H241 1H24 H 0 0 N N N 11.677 26.127 -2.754 2.587  1.540  10.855  H241 BBZ 55 
BBZ H242 2H24 H 0 0 N N N 12.888 24.648 -2.244 1.705  0.134  11.497  H242 BBZ 56 
BBZ H243 3H24 H 0 0 N N N 11.464 24.214 -2.297 3.109  -0.106 10.429  H243 BBZ 57 
BBZ HN11 1HN1 H 0 0 N N N 10.678 16.444 18.924 3.134  -0.139 -11.127 HN11 BBZ 58 
BBZ HN12 2HN1 H 0 0 N N N 9.362  17.464 18.442 3.134  1.060  -9.813  HN12 BBZ 59 
BBZ HN13 3HN1 H 0 0 N N N 9.834  16.055 17.461 3.593  -0.626 -9.478  HN13 BBZ 60 
BBZ HN21 1HN2 H 0 0 N N N 12.415 17.329 18.373 -0.359 -0.862 -10.457 HN21 BBZ 61 
BBZ HN22 2HN2 H 0 0 N N N 12.625 17.444 16.637 0.660  -0.030 -11.655 HN22 BBZ 62 
BBZ HN23 3HN2 H 0 0 N N N 12.254 18.889 17.589 0.999  -1.722 -11.219 HN23 BBZ 63 
# 
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 
BBZ C   C2   DOUB Y N 1  
BBZ C   C4   SING Y N 2  
BBZ C   N    SING N N 3  
BBZ C1  C3   DOUB Y N 4  
BBZ C1  C5   SING Y N 5  
BBZ C1  C6   SING N N 6  
BBZ C2  C3   SING Y N 7  
BBZ C2  H2   SING N N 8  
BBZ C3  H3   SING N N 9  
BBZ C4  C5   DOUB Y N 10 
BBZ C4  H4   SING N N 11 
BBZ C5  H5   SING N N 12 
BBZ N   CN1  SING N N 13 
BBZ N   CN2  SING N N 14 
BBZ C6  N1   DOUB Y N 15 
BBZ C6  N2   SING Y N 16 
BBZ C7  C8   DOUB Y N 17 
BBZ C7  C12  SING Y N 18 
BBZ C7  N1   SING Y N 19 
BBZ C8  C9   SING Y N 20 
BBZ C8  N2   SING Y N 21 
BBZ C9  C10  DOUB Y N 22 
BBZ C9  H9   SING N N 23 
BBZ C10 C11  SING Y N 24 
BBZ C10 H10  SING N N 25 
BBZ C11 C12  DOUB Y N 26 
BBZ C11 C13  SING N N 27 
BBZ C12 H12  SING N N 28 
BBZ N2  HN2  SING N N 29 
BBZ C13 N3   DOUB Y N 30 
BBZ C13 N4   SING Y N 31 
BBZ C14 C15  DOUB Y N 32 
BBZ C14 N3   SING Y N 33 
BBZ C14 C19  SING Y N 34 
BBZ C15 C16  SING Y N 35 
BBZ C15 N4   SING Y N 36 
BBZ C16 C17  DOUB Y N 37 
BBZ C16 H16  SING N N 38 
BBZ C17 C18  SING Y N 39 
BBZ C17 H17  SING N N 40 
BBZ C18 C19  DOUB Y N 41 
BBZ C18 N5   SING N N 42 
BBZ N4  HN4  SING N N 43 
BBZ C19 H19  SING N N 44 
BBZ N5  C20  SING N N 45 
BBZ N5  C23  SING N N 46 
BBZ N6  C21  SING N N 47 
BBZ N6  C22  SING N N 48 
BBZ N6  C24  SING N N 49 
BBZ C20 C21  SING N N 50 
BBZ C20 H201 SING N N 51 
BBZ C20 H202 SING N N 52 
BBZ C21 H211 SING N N 53 
BBZ C21 H212 SING N N 54 
BBZ C22 C23  SING N N 55 
BBZ C22 H221 SING N N 56 
BBZ C22 H222 SING N N 57 
BBZ C23 H231 SING N N 58 
BBZ C23 H232 SING N N 59 
BBZ C24 H241 SING N N 60 
BBZ C24 H242 SING N N 61 
BBZ C24 H243 SING N N 62 
BBZ CN1 HN11 SING N N 63 
BBZ CN1 HN12 SING N N 64 
BBZ CN1 HN13 SING N N 65 
BBZ CN2 HN21 SING N N 66 
BBZ CN2 HN22 SING N N 67 
BBZ CN2 HN23 SING N N 68 
# 
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 
BBZ SMILES           ACDLabs              10.04 n2c(c1ccc(N(C)C)cc1)nc3ccc(cc23)c5nc4cc(ccc4n5)N6CCN(C)CC6                                                                                                                               
BBZ InChI            InChI                1.02b InChI=1/C27H29N7/c1-32(2)20-7-4-18(5-8-20)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-9-21(17-25(23)31-27)34-14-12-33(3)13-15-34/h4-11,16-17H,12-15H2,1-3H3,(H,28,30)(H,29,31)/f/h28-29H 
BBZ InChIKey         InChI                1.02b VMCOQLKKSNQANE-LKHHGCNMCB                                                                                                                                                                
BBZ SMILES_CANONICAL CACTVS               3.341 CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4ccc5[nH]c(nc5c4)c6ccc(cc6)N(C)C                                                                                                                           
BBZ SMILES           CACTVS               3.341 CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4ccc5[nH]c(nc5c4)c6ccc(cc6)N(C)C                                                                                                                           
BBZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN1CCN(CC1)c2ccc3c(c2)nc([nH]3)c4ccc5c(c4)nc([nH]5)c6ccc(cc6)N(C)C                                                                                                                       
BBZ SMILES           "OpenEye OEToolkits" 1.5.0 CN1CCN(CC1)c2ccc3c(c2)nc([nH]3)c4ccc5c(c4)nc([nH]5)c6ccc(cc6)N(C)C                                                                                                                       
# 
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 
BBZ "SYSTEMATIC NAME" ACDLabs              10.04 "N,N-dimethyl-4-[5-(4-methylpiperazin-1-yl)-1H,1'H-2,5'-bibenzimidazol-2'-yl]aniline"            
BBZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N,N-dimethyl-4-[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]aniline 
# 
