data_MBB # _chem_comp.id MBB _chem_comp.name "2'-(3-METHYL-4-DIMETHYLAMINOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H31 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 465.593 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MBB _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 1QV4 _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 MBB C C C 0 1 Y N N 8.641 19.781 13.507 0.980 0.113 -8.320 C MBB 1 MBB C1 C1 C 0 1 Y N N 8.649 21.555 10.989 0.002 0.182 -5.728 C1 MBB 2 MBB C2 C2 C 0 1 Y N N 9.813 20.238 12.816 0.154 1.157 -7.917 C2 MBB 3 MBB C3 C3 C 0 1 Y N N 9.812 21.087 11.611 -0.333 1.194 -6.630 C3 MBB 4 MBB C4 C4 C 0 1 Y N N 7.438 20.310 12.806 1.316 -0.896 -7.424 C4 MBB 5 MBB C5 C5 C 0 1 Y N N 7.424 21.159 11.600 0.836 -0.861 -6.133 C5 MBB 6 MBB N N N 0 1 N N N 8.640 18.892 14.755 1.471 0.078 -9.623 N MBB 7 MBB C6 C6 C 0 1 Y N N 8.780 22.415 9.754 -0.517 0.220 -4.346 C6 MBB 8 MBB C7 C7 C 0 1 Y N N 9.680 23.322 7.857 -0.616 0.047 -2.175 C7 MBB 9 MBB C8 C8 C 0 1 Y N N 8.421 23.869 8.135 -1.875 0.493 -2.618 C8 MBB 10 MBB C9 C9 C 0 1 Y N N 7.812 24.895 7.273 -2.891 0.734 -1.702 C9 MBB 11 MBB C10 C10 C 0 1 Y N N 8.585 25.309 6.116 -2.673 0.538 -0.368 C10 MBB 12 MBB C11 C11 C 0 1 Y N N 9.863 24.737 5.852 -1.427 0.095 0.090 C11 MBB 13 MBB C12 C12 C 0 1 Y N N 10.413 23.757 6.704 -0.395 -0.145 -0.810 C12 MBB 14 MBB N1 N1 N 0 1 Y N N 9.887 22.381 8.925 0.165 -0.100 -3.274 N1 MBB 15 MBB N2 N2 N 0 1 Y N N 7.936 23.297 9.268 -1.786 0.594 -3.992 N2 MBB 16 MBB C13 C13 C 0 1 Y N N 10.598 25.172 4.682 -1.205 -0.112 1.537 C13 MBB 17 MBB C14 C14 C 0 1 Y N N 12.146 25.237 3.045 -0.243 -0.123 3.493 C14 MBB 18 MBB C15 C15 C 0 1 Y N N 11.223 26.303 2.955 -1.524 -0.679 3.654 C15 MBB 19 MBB C16 C16 C 0 1 Y N N 11.295 27.304 1.915 -1.943 -1.108 4.905 C16 MBB 20 MBB C17 C17 C 0 1 Y N N 12.395 27.161 0.941 -1.102 -0.988 5.991 C17 MBB 21 MBB C18 C18 C 0 1 Y N N 13.364 26.045 1.041 0.169 -0.439 5.840 C18 MBB 22 MBB N3 N3 N 0 1 Y N N 11.719 24.525 4.162 -0.109 0.201 2.183 N3 MBB 23 MBB N4 N4 N 0 1 Y N N 10.356 26.195 3.939 -2.112 -0.660 2.401 N4 MBB 24 MBB C19 C19 C 0 1 Y N N 13.231 25.097 2.086 0.599 -0.002 4.602 C19 MBB 25 MBB N5 N5 N 0 1 N N N 14.459 25.938 0.043 1.012 -0.324 6.951 N5 MBB 26 MBB N6 N6 N 0 1 N N N 16.740 25.745 -1.940 1.271 0.779 9.621 N6 MBB 27 MBB C20 C20 C 0 1 N N N 15.680 24.998 0.247 0.274 -0.862 8.100 C20 MBB 28 MBB C21 C21 C 0 1 N N N 16.302 24.575 -1.130 1.089 -0.657 9.377 C21 MBB 29 MBB C22 C22 C 0 1 N N N 15.507 26.671 -2.223 2.009 1.317 8.472 C22 MBB 30 MBB C23 C23 C 0 1 N N N 14.874 27.137 -0.891 1.194 1.111 7.195 C23 MBB 31 MBB C24 C24 C 0 1 N N N 17.251 25.375 -3.193 2.156 0.900 10.787 C24 MBB 32 MBB CN1 CN1 C 0 1 N N N 7.630 18.235 15.708 2.437 -0.951 -10.015 CN1 MBB 33 MBB CN2 CN2 C 0 1 N N N 9.637 18.198 15.690 1.022 1.071 -10.602 CN2 MBB 34 MBB C25 C25 C 0 1 N N N 6.048 21.586 11.043 1.201 -1.955 -5.163 C25 MBB 35 MBB H2 H2 H 0 1 N N N 10.772 19.936 13.210 -0.105 1.939 -8.615 H2 MBB 36 MBB H3 H3 H 0 1 N N N 10.764 21.364 11.183 -0.975 2.005 -6.318 H3 MBB 37 MBB H4 H4 H 0 1 N N N 6.478 20.045 13.223 1.957 -1.706 -7.740 H4 MBB 38 MBB H9 H9 H 0 1 N N N 6.842 25.317 7.490 -3.857 1.075 -2.045 H9 MBB 39 MBB H10 H10 H 0 1 N N N 8.187 26.059 5.448 -3.468 0.727 0.338 H10 MBB 40 MBB H12 H12 H 0 1 N N N 11.384 23.335 6.489 0.567 -0.481 -0.457 H12 MBB 41 MBB HN2 HN2 H 0 1 N N N 7.052 23.519 9.679 -2.491 0.877 -4.595 HN2 MBB 42 MBB H16 H16 H 0 1 N N N 10.582 28.113 1.854 -2.927 -1.535 5.028 H16 MBB 43 MBB H17 H17 H 0 1 N N N 12.495 27.882 0.143 -1.431 -1.323 6.964 H17 MBB 44 MBB HN4 HN4 H 0 1 N N N 9.600 26.831 4.091 -3.002 -0.977 2.178 HN4 MBB 45 MBB H19 H19 H 0 1 N N N 13.929 24.277 2.170 1.584 0.427 4.491 H19 MBB 46 MBB H201 1H20 H 0 0 N N N 16.443 25.527 0.836 0.095 -1.926 7.950 H201 MBB 47 MBB H202 2H20 H 0 0 N N N 15.342 24.092 0.772 -0.680 -0.344 8.192 H202 MBB 48 MBB H211 1H21 H 0 0 N N N 15.542 24.021 -1.700 2.063 -1.132 9.265 H211 MBB 49 MBB H212 2H21 H 0 0 N N N 17.189 23.958 -0.923 0.562 -1.104 10.219 H212 MBB 50 MBB H221 1H22 H 0 0 N N N 15.838 27.551 -2.795 2.188 2.381 8.622 H221 MBB 51 MBB H222 2H22 H 0 0 N N N 14.759 26.108 -2.799 2.964 0.799 8.380 H222 MBB 52 MBB H231 1H23 H 0 0 N N N 13.973 27.724 -1.123 1.721 1.559 6.353 H231 MBB 53 MBB H232 2H23 H 0 0 N N N 15.629 27.730 -0.354 0.220 1.587 7.307 H232 MBB 54 MBB H241 1H24 H 0 0 N N N 16.425 25.278 -3.913 2.322 1.954 11.009 H241 MBB 55 MBB H242 2H24 H 0 0 N N N 17.954 26.145 -3.544 1.693 0.415 11.647 H242 MBB 56 MBB H243 3H24 H 0 0 N N N 17.775 24.412 -3.105 3.110 0.420 10.570 H243 MBB 57 MBB HN11 1HN1 H 0 0 N N N 8.100 18.078 16.690 2.704 -0.819 -11.063 HN11 MBB 58 MBB HN12 2HN1 H 0 0 N N N 6.754 18.890 15.822 3.332 -0.863 -9.398 HN12 MBB 59 MBB HN13 3HN1 H 0 0 N N N 7.313 17.266 15.295 1.994 -1.937 -9.874 HN13 MBB 60 MBB HN21 1HN2 H 0 0 N N N 10.585 18.032 15.158 0.381 1.802 -10.110 HN21 MBB 61 MBB HN22 2HN2 H 0 0 N N N 9.817 18.833 16.570 1.888 1.576 -11.031 HN22 MBB 62 MBB HN23 3HN2 H 0 0 N N N 9.224 17.231 16.013 0.464 0.573 -11.395 HN23 MBB 63 MBB H251 1H25 H 0 0 N N N 5.332 21.688 11.872 2.116 -1.684 -4.636 H251 MBB 64 MBB H252 2H25 H 0 0 N N N 6.146 22.551 10.523 0.393 -2.087 -4.444 H252 MBB 65 MBB H253 3H25 H 0 0 N N N 5.686 20.824 10.337 1.358 -2.886 -5.708 H253 MBB 66 # 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 MBB C C2 DOUB Y N 1 MBB C C4 SING Y N 2 MBB C N SING N N 3 MBB C1 C3 DOUB Y N 4 MBB C1 C5 SING Y N 5 MBB C1 C6 SING Y N 6 MBB C2 C3 SING Y N 7 MBB C2 H2 SING N N 8 MBB C3 H3 SING N N 9 MBB C4 C5 DOUB Y N 10 MBB C4 H4 SING N N 11 MBB C5 C25 SING N N 12 MBB N CN1 SING N N 13 MBB N CN2 SING N N 14 MBB C6 N1 DOUB Y N 15 MBB C6 N2 SING Y N 16 MBB C7 C8 DOUB Y N 17 MBB C7 C12 SING Y N 18 MBB C7 N1 SING Y N 19 MBB C8 C9 SING Y N 20 MBB C8 N2 SING Y N 21 MBB C9 C10 DOUB Y N 22 MBB C9 H9 SING N N 23 MBB C10 C11 SING Y N 24 MBB C10 H10 SING N N 25 MBB C11 C12 DOUB Y N 26 MBB C11 C13 SING Y N 27 MBB C12 H12 SING N N 28 MBB N2 HN2 SING N N 29 MBB C13 N3 DOUB Y N 30 MBB C13 N4 SING Y N 31 MBB C14 C15 DOUB Y N 32 MBB C14 N3 SING Y N 33 MBB C14 C19 SING Y N 34 MBB C15 C16 SING Y N 35 MBB C15 N4 SING Y N 36 MBB C16 C17 DOUB Y N 37 MBB C16 H16 SING N N 38 MBB C17 C18 SING Y N 39 MBB C17 H17 SING N N 40 MBB C18 C19 DOUB Y N 41 MBB C18 N5 SING N N 42 MBB N4 HN4 SING N N 43 MBB C19 H19 SING N N 44 MBB N5 C20 SING N N 45 MBB N5 C23 SING N N 46 MBB N6 C21 SING N N 47 MBB N6 C22 SING N N 48 MBB N6 C24 SING N N 49 MBB C20 C21 SING N N 50 MBB C20 H201 SING N N 51 MBB C20 H202 SING N N 52 MBB C21 H211 SING N N 53 MBB C21 H212 SING N N 54 MBB C22 C23 SING N N 55 MBB C22 H221 SING N N 56 MBB C22 H222 SING N N 57 MBB C23 H231 SING N N 58 MBB C23 H232 SING N N 59 MBB C24 H241 SING N N 60 MBB C24 H242 SING N N 61 MBB C24 H243 SING N N 62 MBB CN1 HN11 SING N N 63 MBB CN1 HN12 SING N N 64 MBB CN1 HN13 SING N N 65 MBB CN2 HN21 SING N N 66 MBB CN2 HN22 SING N N 67 MBB CN2 HN23 SING N N 68 MBB C25 H251 SING N N 69 MBB C25 H252 SING N N 70 MBB C25 H253 SING N N 71 # 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 MBB SMILES ACDLabs 10.04 "n2c(c1ccc(N(C)C)cc1C)nc3ccc(cc23)c5nc4cc(ccc4n5)N6CCN(C)CC6" MBB SMILES_CANONICAL CACTVS 3.341 "CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4ccc5[nH]c(nc5c4)c6ccc(cc6C)N(C)C" MBB SMILES CACTVS 3.341 "CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4ccc5[nH]c(nc5c4)c6ccc(cc6C)N(C)C" MBB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(ccc1c2[nH]c3ccc(cc3n2)c4[nH]c5ccc(cc5n4)N6CCN(CC6)C)N(C)C" MBB SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(ccc1c2[nH]c3ccc(cc3n2)c4[nH]c5ccc(cc5n4)N6CCN(CC6)C)N(C)C" MBB InChI InChI 1.03 "InChI=1S/C28H31N7/c1-18-15-20(33(2)3)6-8-22(18)28-30-23-9-5-19(16-25(23)32-28)27-29-24-10-7-21(17-26(24)31-27)35-13-11-34(4)12-14-35/h5-10,15-17H,11-14H2,1-4H3,(H,29,31)(H,30,32)" MBB InChIKey InChI 1.03 ADKLMOJIJGHCCD-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 MBB "SYSTEMATIC NAME" ACDLabs 10.04 "N,N,3-trimethyl-4-[5-(4-methylpiperazin-1-yl)-1H,1'H-2,5'-bibenzimidazol-2'-yl]aniline" MBB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N,N,3-trimethyl-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 MBB "Create component" 1999-07-08 RCSB MBB "Modify aromatic_flag" 2011-06-04 RCSB MBB "Modify descriptor" 2011-06-04 RCSB #