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 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 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 Y 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 Y 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 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" BBZ InChI InChI 1.03 "InChI=1S/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)" BBZ InChIKey InChI 1.03 VMCOQLKKSNQANE-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BBZ "Create component" 1999-07-08 RCSB BBZ "Modify aromatic_flag" 2011-06-04 RCSB BBZ "Modify descriptor" 2011-06-04 RCSB #