data_E97 # _chem_comp.id E97 _chem_comp.name "[3-(4-{2'-[4-(3-DIMETHYLAMINO-PROPOXY)-PHENYL]-3H,3'H-[5,5']BIBENZOIMIDAZOLYL-2-YL}-PHENOXY)-PROPYL]-DIMETHYL-AMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H40 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-09-14 _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 588.742 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E97 _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 1FTD _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 E97 C1 C1 C 0 1 Y N N 8.665 25.459 6.447 -2.433 -1.399 -2.148 C1 E97 1 E97 C2 C2 C 0 1 Y N N 9.810 25.124 5.733 -1.760 -0.884 -3.261 C2 E97 2 E97 C3 C3 C 0 1 Y N N 8.316 24.660 7.545 -1.888 -1.279 -0.904 C3 E97 3 E97 C4 C4 C 0 1 Y N N 9.057 23.539 7.976 -0.656 -0.643 -0.726 C4 E97 4 E97 C5 C5 C 0 1 Y N N 10.199 23.226 7.214 0.024 -0.119 -1.820 C5 E97 5 E97 C6 C6 C 0 1 Y N N 10.567 24.041 6.152 -0.519 -0.242 -3.088 C6 E97 6 E97 C7 C7 C 0 1 Y N N 8.650 22.743 9.078 -0.076 -0.519 0.633 C7 E97 7 E97 C8 C8 C 0 1 Y N N 7.308 22.692 9.513 1.297 -0.694 0.823 C8 E97 8 E97 C9 C9 C 0 1 Y N N 6.858 21.928 10.602 1.845 -0.582 2.080 C9 E97 9 E97 C10 C10 C 0 1 Y N N 7.791 21.145 11.269 1.033 -0.294 3.169 C10 E97 10 E97 C11 C11 C 0 1 Y N N 9.575 21.980 9.819 -0.900 -0.230 1.712 C11 E97 11 E97 C12 C12 C 0 1 Y N N 9.113 21.165 10.845 -0.350 -0.116 2.990 C12 E97 12 E97 N13 N13 N 0 1 Y N N 7.609 20.344 12.347 1.272 -0.122 4.519 N13 E97 13 E97 C14 C14 C 0 1 Y N N 8.878 19.899 12.562 0.068 0.147 5.113 C14 E97 14 E97 N15 N15 N 0 1 Y N N 9.792 20.398 11.707 -0.882 0.144 4.211 N15 E97 15 E97 N16 N16 N 0 1 Y N N 10.354 25.728 4.654 -2.044 -0.854 -4.586 N16 E97 16 E97 C17 C17 C 0 1 Y N N 11.451 24.958 4.422 -1.078 -0.246 -5.231 C17 E97 17 E97 N18 N18 N 0 1 Y N N 11.624 23.979 5.331 -0.109 0.151 -4.348 N18 E97 18 E97 C19 C19 C 0 1 Y N N 9.188 19.046 13.543 -0.130 0.398 6.556 C19 E97 19 E97 C20 C20 C 0 1 Y N N 8.175 18.421 14.284 -1.023 1.385 6.978 C20 E97 20 E97 C21 C21 C 0 1 Y N N 8.487 17.537 15.321 -1.206 1.615 8.324 C21 E97 21 E97 C22 C22 C 0 1 Y N N 9.801 17.267 15.701 -0.503 0.868 9.261 C22 E97 22 E97 C23 C23 C 0 1 Y N N 10.506 18.799 13.925 0.574 -0.350 7.500 C23 E97 23 E97 C24 C24 C 0 1 Y N N 10.803 17.932 14.984 0.390 -0.110 8.845 C24 E97 24 E97 C25 C25 C 0 1 Y N N 12.331 25.165 3.427 -1.039 -0.024 -6.691 C25 E97 25 E97 C26 C26 C 0 1 Y N N 13.222 24.145 3.067 -2.202 0.333 -7.376 C26 E97 26 E97 C27 C27 C 0 1 Y N N 14.068 24.277 1.959 -2.162 0.539 -8.738 C27 E97 27 E97 C28 C28 C 0 1 Y N N 14.010 25.379 1.101 -0.967 0.391 -9.430 C28 E97 28 E97 C29 C29 C 0 1 Y N N 13.060 26.353 1.424 0.192 0.035 -8.752 C29 E97 29 E97 C30 C30 C 0 1 Y N N 12.197 26.215 2.514 0.161 -0.166 -7.389 C30 E97 30 E97 O31 O31 O 0 1 N N N 14.867 25.434 0.035 -0.931 0.595 -10.772 O31 E97 31 E97 C32 C32 C 0 1 N N N 15.291 26.708 -0.414 0.416 0.371 -11.188 C32 E97 32 E97 C33 C33 C 0 1 N N N 16.204 26.486 -1.641 0.526 0.586 -12.699 C33 E97 33 E97 C34 C34 C 0 1 N N N 16.581 24.999 -1.771 1.970 0.346 -13.145 C34 E97 34 E97 N35 N35 N 0 1 N N N 15.796 24.236 -2.736 2.075 0.552 -14.595 N35 E97 35 E97 O36 O36 O 0 1 N N N 10.028 16.399 16.738 -0.686 1.099 10.587 O36 E97 36 E97 C37 C37 C 0 1 N N N 11.227 16.587 17.462 0.163 0.186 11.285 C37 E97 37 E97 C38 C38 C 0 1 N N N 11.076 17.838 18.348 0.004 0.395 12.793 C38 E97 38 E97 C39 C39 C 0 1 N N N 12.446 18.319 18.862 0.913 -0.581 13.541 C39 E97 39 E97 N40 N40 N 0 1 N N N 13.034 17.527 19.934 0.761 -0.381 14.988 N40 E97 40 E97 C41 C41 C 0 1 N N N 14.179 16.759 19.450 1.656 -1.345 15.644 C41 E97 41 E97 C42 C42 C 0 1 N N N 13.401 18.331 21.098 1.289 0.956 15.287 C42 E97 42 E97 C43 C43 C 0 1 N N N 14.589 23.686 -2.128 3.478 0.307 -14.956 C43 E97 43 E97 C44 C44 C 0 1 N N N 16.575 23.177 -3.367 1.284 -0.509 -15.231 C44 E97 44 E97 H1 H1 H 0 1 N N N 8.054 26.329 6.152 -3.385 -1.893 -2.274 H1 E97 45 E97 H3 H3 H 0 1 N N N 7.403 24.929 8.103 -2.412 -1.679 -0.048 H3 E97 46 E97 H5 H5 H 0 1 N N N 10.808 22.337 7.450 0.974 0.376 -1.682 H5 E97 47 E97 H8 H8 H 0 1 N N N 6.560 23.289 8.964 1.932 -0.918 -0.021 H8 E97 48 E97 H9 H9 H 0 1 N N N 5.803 21.942 10.923 2.908 -0.718 2.220 H9 E97 49 E97 H11 H11 H 0 1 N N N 10.654 22.020 9.597 -1.962 -0.095 1.563 H11 E97 50 E97 H13 H13 H 0 1 N N N 6.751 20.133 12.857 2.132 -0.181 4.964 H13 E97 51 E97 H18 H18 H 0 1 N N N 12.401 23.321 5.386 0.710 0.621 -4.566 H18 E97 52 E97 H20 H20 H 0 1 N N N 7.117 18.627 14.047 -1.570 1.966 6.251 H20 E97 53 E97 H21 H21 H 0 1 N N N 7.666 17.034 15.859 -1.897 2.378 8.652 H21 E97 54 E97 H23 H23 H 0 1 N N N 11.326 19.297 13.381 1.266 -1.114 7.177 H23 E97 55 E97 H24 H24 H 0 1 N N N 11.857 17.768 15.261 0.935 -0.688 9.576 H24 E97 56 E97 H26 H26 H 0 1 N N N 13.258 23.220 3.667 -3.132 0.447 -6.839 H26 E97 57 E97 H27 H27 H 0 1 N N N 14.807 23.484 1.754 -3.062 0.816 -9.268 H27 E97 58 E97 H29 H29 H 0 1 N N N 12.989 27.259 0.799 1.119 -0.078 -9.293 H29 E97 59 E97 H30 H30 H 0 1 N N N 11.390 26.953 2.657 1.063 -0.443 -6.863 H30 E97 60 E97 H321 1H32 H 0 0 N N N 14.442 27.400 -0.622 1.076 1.069 -10.673 H321 E97 61 E97 H322 2H32 H 0 0 N N N 15.777 27.311 0.387 0.706 -0.650 -10.944 H322 E97 62 E97 H331 1H33 H 0 0 N N N 15.743 26.880 -2.576 -0.133 -0.111 -13.214 H331 E97 63 E97 H332 2H33 H 0 0 N N N 17.105 27.141 -1.610 0.236 1.608 -12.943 H332 E97 64 E97 H341 1H34 H 0 0 N N N 17.668 24.898 -1.998 2.630 1.044 -12.630 H341 E97 65 E97 H342 2H34 H 0 0 N N N 16.542 24.506 -0.771 2.260 -0.675 -12.901 H342 E97 66 E97 H371 1H37 H 0 0 N N N 11.519 15.683 18.045 1.200 0.364 11.001 H371 E97 67 E97 H372 2H37 H 0 0 N N N 12.122 16.638 16.799 -0.113 -0.835 11.029 H372 E97 68 E97 H381 1H38 H 0 0 N N N 10.525 18.651 17.820 -1.032 0.217 13.077 H381 E97 69 E97 H382 2H38 H 0 0 N N N 10.360 17.665 19.185 0.281 1.417 13.049 H382 E97 70 E97 H391 1H39 H 0 0 N N N 13.163 18.400 18.012 1.950 -0.403 13.257 H391 E97 71 E97 H392 2H39 H 0 0 N N N 12.381 19.388 19.171 0.637 -1.604 13.285 H392 E97 72 E97 H411 1H41 H 0 0 N N N 14.629 16.152 20.270 1.578 -1.235 16.726 H411 E97 73 E97 H412 2H41 H 0 0 N N N 13.908 16.126 18.572 1.370 -2.357 15.360 H412 E97 74 E97 H413 3H41 H 0 0 N N N 14.936 17.414 18.959 2.683 -1.157 15.332 H413 E97 75 E97 H421 1H42 H 0 0 N N N 13.851 17.724 21.918 0.656 1.709 14.820 H421 E97 76 E97 H422 2H42 H 0 0 N N N 14.074 19.170 20.806 1.300 1.109 16.366 H422 E97 77 E97 H423 3H42 H 0 0 N N N 12.528 18.918 21.468 2.304 1.041 14.898 H423 E97 78 E97 H431 1H43 H 0 0 N N N 13.989 23.103 -2.865 3.607 0.449 -16.029 H431 E97 79 E97 H432 2H43 H 0 0 N N N 14.828 23.077 -1.224 4.119 1.006 -14.417 H432 E97 80 E97 H433 3H43 H 0 0 N N N 13.977 24.482 -1.643 3.749 -0.713 -14.689 H433 E97 81 E97 H441 1H44 H 0 0 N N N 15.975 22.594 -4.104 1.331 -0.398 -16.315 H441 E97 82 E97 H442 2H44 H 0 0 N N N 17.503 23.582 -3.833 1.687 -1.481 -14.948 H442 E97 83 E97 H443 3H44 H 0 0 N N N 17.037 22.507 -2.604 0.247 -0.436 -14.904 H443 E97 84 # 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 E97 C1 C2 DOUB Y N 1 E97 C1 C3 SING Y N 2 E97 C1 H1 SING N N 3 E97 C2 C6 SING Y N 4 E97 C2 N16 SING Y N 5 E97 C3 C4 DOUB Y N 6 E97 C3 H3 SING N N 7 E97 C4 C5 SING Y N 8 E97 C4 C7 SING Y N 9 E97 C5 C6 DOUB Y N 10 E97 C5 H5 SING N N 11 E97 C6 N18 SING Y N 12 E97 C7 C8 DOUB Y N 13 E97 C7 C11 SING Y N 14 E97 C8 C9 SING Y N 15 E97 C8 H8 SING N N 16 E97 C9 C10 DOUB Y N 17 E97 C9 H9 SING N N 18 E97 C10 C12 SING Y N 19 E97 C10 N13 SING Y N 20 E97 C11 C12 DOUB Y N 21 E97 C11 H11 SING N N 22 E97 C12 N15 SING Y N 23 E97 N13 C14 SING Y N 24 E97 N13 H13 SING N N 25 E97 C14 N15 DOUB Y N 26 E97 C14 C19 SING Y N 27 E97 N16 C17 DOUB Y N 28 E97 C17 N18 SING Y N 29 E97 C17 C25 SING Y N 30 E97 N18 H18 SING N N 31 E97 C19 C20 DOUB Y N 32 E97 C19 C23 SING Y N 33 E97 C20 C21 SING Y N 34 E97 C20 H20 SING N N 35 E97 C21 C22 DOUB Y N 36 E97 C21 H21 SING N N 37 E97 C22 C24 SING Y N 38 E97 C22 O36 SING N N 39 E97 C23 C24 DOUB Y N 40 E97 C23 H23 SING N N 41 E97 C24 H24 SING N N 42 E97 C25 C26 DOUB Y N 43 E97 C25 C30 SING Y N 44 E97 C26 C27 SING Y N 45 E97 C26 H26 SING N N 46 E97 C27 C28 DOUB Y N 47 E97 C27 H27 SING N N 48 E97 C28 C29 SING Y N 49 E97 C28 O31 SING N N 50 E97 C29 C30 DOUB Y N 51 E97 C29 H29 SING N N 52 E97 C30 H30 SING N N 53 E97 O31 C32 SING N N 54 E97 C32 C33 SING N N 55 E97 C32 H321 SING N N 56 E97 C32 H322 SING N N 57 E97 C33 C34 SING N N 58 E97 C33 H331 SING N N 59 E97 C33 H332 SING N N 60 E97 C34 N35 SING N N 61 E97 C34 H341 SING N N 62 E97 C34 H342 SING N N 63 E97 N35 C43 SING N N 64 E97 N35 C44 SING N N 65 E97 O36 C37 SING N N 66 E97 C37 C38 SING N N 67 E97 C37 H371 SING N N 68 E97 C37 H372 SING N N 69 E97 C38 C39 SING N N 70 E97 C38 H381 SING N N 71 E97 C38 H382 SING N N 72 E97 C39 N40 SING N N 73 E97 C39 H391 SING N N 74 E97 C39 H392 SING N N 75 E97 N40 C41 SING N N 76 E97 N40 C42 SING N N 77 E97 C41 H411 SING N N 78 E97 C41 H412 SING N N 79 E97 C41 H413 SING N N 80 E97 C42 H421 SING N N 81 E97 C42 H422 SING N N 82 E97 C42 H423 SING N N 83 E97 C43 H431 SING N N 84 E97 C43 H432 SING N N 85 E97 C43 H433 SING N N 86 E97 C44 H441 SING N N 87 E97 C44 H442 SING N N 88 E97 C44 H443 SING N N 89 # 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 E97 SMILES ACDLabs 10.04 "O(c1ccc(cc1)c6nc5ccc(c4ccc2c(nc(n2)c3ccc(OCCCN(C)C)cc3)c4)cc5n6)CCCN(C)C" E97 SMILES_CANONICAL CACTVS 3.341 "CN(C)CCCOc1ccc(cc1)c2[nH]c3ccc(cc3n2)c4ccc5nc([nH]c5c4)c6ccc(OCCCN(C)C)cc6" E97 SMILES CACTVS 3.341 "CN(C)CCCOc1ccc(cc1)c2[nH]c3ccc(cc3n2)c4ccc5nc([nH]c5c4)c6ccc(OCCCN(C)C)cc6" E97 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)CCCOc1ccc(cc1)c2[nH]c3ccc(cc3n2)c4ccc5c(c4)[nH]c(n5)c6ccc(cc6)OCCCN(C)C" E97 SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)CCCOc1ccc(cc1)c2[nH]c3ccc(cc3n2)c4ccc5c(c4)[nH]c(n5)c6ccc(cc6)OCCCN(C)C" E97 InChI InChI 1.03 "InChI=1S/C36H40N6O2/c1-41(2)19-5-21-43-29-13-7-25(8-14-29)35-37-31-17-11-27(23-33(31)39-35)28-12-18-32-34(24-28)40-36(38-32)26-9-15-30(16-10-26)44-22-6-20-42(3)4/h7-18,23-24H,5-6,19-22H2,1-4H3,(H,37,39)(H,38,40)" E97 InChIKey InChI 1.03 MZGMYDKOHYOXKR-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 E97 "SYSTEMATIC NAME" ACDLabs 10.04 "3,3'-[1H,3'H-5,5'-bibenzimidazole-2,2'-diylbis(benzene-4,1-diyloxy)]bis(N,N-dimethylpropan-1-amine)" E97 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[4-[6-[2-[4-(3-dimethylaminopropoxy)phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]-N,N-dimethyl-propan-1-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E97 "Create component" 2000-09-14 RCSB E97 "Modify aromatic_flag" 2011-06-04 RCSB E97 "Modify descriptor" 2011-06-04 RCSB #