data_E96 # _chem_comp.id E96 _chem_comp.name "4-{[4-HYDROXY-PHENYL]-1H-BENZIMIDAZOLE-5-YL}-BENZIMIDAZOLE-2-YL-[4-HYDROXY-BENZENE]" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H18 N4 O2" _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 418.447 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E96 _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 453D _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 E96 OA OA O 0 1 N N N 14.062 26.733 0.974 -0.201 -0.963 10.698 OA E96 1 E96 C1A C1A C 0 1 Y N N 13.248 26.296 1.971 -0.098 -0.705 9.369 C1A E96 2 E96 C2A C2A C 0 1 Y N N 12.181 27.082 2.435 1.151 -0.678 8.763 C2A E96 3 E96 C3A C3A C 0 1 Y N N 11.377 26.613 3.482 1.259 -0.417 7.414 C3A E96 4 E96 C4A C4A C 0 1 Y N N 13.474 25.049 2.570 -1.244 -0.476 8.617 C4A E96 5 E96 C5A C5A C 0 1 Y N N 12.656 24.580 3.605 -1.144 -0.210 7.269 C5A E96 6 E96 C6A C6A C 0 1 Y N N 11.622 25.382 4.125 0.110 -0.181 6.656 C6A E96 7 E96 C1B C1B C 0 1 Y N N 10.756 24.915 5.181 0.221 0.098 5.209 C1B E96 8 E96 N2B N2B N 0 1 Y N N 11.092 24.002 6.137 -0.627 -0.378 4.247 N2B E96 9 E96 N3B N3B N 0 1 Y N N 9.491 25.345 5.346 1.146 0.845 4.655 N3B E96 10 E96 C4B C4B C 0 1 Y N N 8.994 24.646 6.426 0.955 0.886 3.314 C4B E96 11 E96 C5B C5B C 0 1 Y N N 9.977 23.870 6.946 -0.183 0.108 3.032 C5B E96 12 E96 C6B C6B C 0 1 Y N N 9.766 23.070 8.077 -0.622 -0.026 1.726 C6B E96 13 E96 C7B C7B C 0 1 Y N N 7.759 24.774 7.075 1.636 1.520 2.268 C7B E96 14 E96 C8B C8B C 0 1 Y N N 7.475 23.941 8.168 1.198 1.382 0.985 C8B E96 15 E96 C9B C9B C 0 1 Y N N 8.478 23.071 8.664 0.067 0.610 0.699 C9B E96 16 E96 C9C C9C C 0 1 Y N N 8.166 22.133 9.802 -0.397 0.470 -0.701 C9C E96 17 E96 C8C C8C C 0 1 Y N N 6.817 21.891 10.168 -1.766 0.492 -0.987 C8C E96 18 E96 C7C C7C C 0 1 Y N N 6.516 21.003 11.208 -2.207 0.364 -2.271 C7C E96 19 E96 C6C C6C C 0 1 Y N N 9.210 21.485 10.508 0.530 0.322 -1.728 C6C E96 20 E96 C5C C5C C 0 1 Y N N 8.869 20.633 11.565 0.089 0.186 -3.034 C5C E96 21 E96 C4C C4C C 0 1 Y N N 7.575 20.402 11.907 -1.289 0.208 -3.316 C4C E96 22 E96 N3C N3C N 0 1 Y N N 7.538 19.529 12.970 -1.425 0.061 -4.656 N3C E96 23 E96 N2C N2C N 0 1 Y N N 9.671 19.931 12.448 0.728 0.021 -4.248 N2C E96 24 E96 C1C C1C C 0 1 Y N N 8.818 19.274 13.282 -0.242 -0.049 -5.210 C1C E96 25 E96 C6D C6D C 0 1 Y N N 9.214 18.395 14.355 0.005 -0.224 -6.657 C6D E96 26 E96 C5D C5D C 0 1 Y N N 10.530 18.405 14.856 -0.758 0.481 -7.588 C5D E96 27 E96 C4D C4D C 0 1 Y N N 10.878 17.601 15.949 -0.524 0.315 -8.936 C4D E96 28 E96 C3D C3D C 0 1 Y N N 8.248 17.652 15.058 1.007 -1.092 -7.095 C3D E96 29 E96 C2D C2D C 0 1 Y N N 8.591 16.860 16.154 1.232 -1.256 -8.444 C2D E96 30 E96 C1D C1D C 0 1 Y N N 9.916 16.827 16.615 0.470 -0.552 -9.368 C1D E96 31 E96 OD OD O 0 1 N N N 10.240 16.051 17.684 0.698 -0.713 -10.697 OD E96 32 E96 HOA HOA H 0 1 N N N 14.783 26.201 0.660 -0.154 -0.110 11.152 HOA E96 33 E96 H2A H2A H 0 1 N N N 11.975 28.064 1.978 2.039 -0.860 9.350 H2A E96 34 E96 H3A H3A H 0 1 N N N 10.525 27.231 3.810 2.231 -0.396 6.943 H3A E96 35 E96 H4A H4A H 0 1 N N N 14.312 24.424 2.219 -2.214 -0.499 9.092 H4A E96 36 E96 H5A H5A H 0 1 N N N 12.827 23.570 4.014 -2.034 -0.027 6.686 H5A E96 37 E96 H2B H2B H 0 1 N N N 11.986 23.520 6.227 -1.397 -0.951 4.391 H2B E96 38 E96 H6B H6B H 0 1 N N N 10.586 22.460 8.491 -1.495 -0.622 1.505 H6B E96 39 E96 H7B H7B H 0 1 N N N 7.021 25.518 6.730 2.511 2.118 2.478 H7B E96 40 E96 H8B H8B H 0 1 N N N 6.474 23.969 8.632 1.728 1.873 0.182 H8B E96 41 E96 H8C H8C H 0 1 N N N 5.993 22.398 9.638 -2.479 0.611 -0.185 H8C E96 42 E96 H7C H7C H 0 1 N N N 5.467 20.781 11.470 -3.266 0.382 -2.481 H7C E96 43 E96 H6C H6C H 0 1 N N N 10.268 21.640 10.239 1.587 0.311 -1.507 H6C E96 44 E96 H2C H2C H 0 1 N N N 10.690 19.903 12.478 1.686 -0.032 -4.391 H2C E96 45 E96 H5D H5D H 0 1 N N N 11.294 19.047 14.388 -1.532 1.156 -7.253 H5D E96 46 E96 H4D H4D H 0 1 N N N 11.926 17.577 16.290 -1.114 0.861 -9.657 H4D E96 47 E96 H3D H3D H 0 1 N N N 7.192 17.691 14.741 1.600 -1.640 -6.377 H3D E96 48 E96 H2D H2D H 0 1 N N N 7.814 16.259 16.656 2.004 -1.931 -8.784 H2D E96 49 E96 HOD HOD H 0 1 N N N 9.588 15.526 18.135 1.359 -0.053 -10.949 HOD E96 50 # 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 E96 OA C1A SING N N 1 E96 OA HOA SING N N 2 E96 C1A C2A DOUB Y N 3 E96 C1A C4A SING Y N 4 E96 C2A C3A SING Y N 5 E96 C2A H2A SING N N 6 E96 C3A C6A DOUB Y N 7 E96 C3A H3A SING N N 8 E96 C4A C5A DOUB Y N 9 E96 C4A H4A SING N N 10 E96 C5A C6A SING Y N 11 E96 C5A H5A SING N N 12 E96 C6A C1B SING Y N 13 E96 C1B N2B SING Y N 14 E96 C1B N3B DOUB Y N 15 E96 N2B C5B SING Y N 16 E96 N2B H2B SING N N 17 E96 N3B C4B SING Y N 18 E96 C4B C5B DOUB Y N 19 E96 C4B C7B SING Y N 20 E96 C5B C6B SING Y N 21 E96 C6B C9B DOUB Y N 22 E96 C6B H6B SING N N 23 E96 C7B C8B DOUB Y N 24 E96 C7B H7B SING N N 25 E96 C8B C9B SING Y N 26 E96 C8B H8B SING N N 27 E96 C9B C9C SING Y N 28 E96 C9C C8C SING Y N 29 E96 C9C C6C DOUB Y N 30 E96 C8C C7C DOUB Y N 31 E96 C8C H8C SING N N 32 E96 C7C C4C SING Y N 33 E96 C7C H7C SING N N 34 E96 C6C C5C SING Y N 35 E96 C6C H6C SING N N 36 E96 C5C C4C DOUB Y N 37 E96 C5C N2C SING Y N 38 E96 C4C N3C SING Y N 39 E96 N3C C1C DOUB Y N 40 E96 N2C C1C SING Y N 41 E96 N2C H2C SING N N 42 E96 C1C C6D SING Y N 43 E96 C6D C5D DOUB Y N 44 E96 C6D C3D SING Y N 45 E96 C5D C4D SING Y N 46 E96 C5D H5D SING N N 47 E96 C4D C1D DOUB Y N 48 E96 C4D H4D SING N N 49 E96 C3D C2D DOUB Y N 50 E96 C3D H3D SING N N 51 E96 C2D C1D SING Y N 52 E96 C2D H2D SING N N 53 E96 C1D OD SING N N 54 E96 OD HOD SING N N 55 # 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 E96 SMILES ACDLabs 10.04 "Oc1ccc(cc1)c6nc5ccc(c4cc2c(nc(n2)c3ccc(O)cc3)cc4)cc5n6" E96 SMILES_CANONICAL CACTVS 3.341 "Oc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4ccc5nc([nH]c5c4)c6ccc(O)cc6" E96 SMILES CACTVS 3.341 "Oc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4ccc5nc([nH]c5c4)c6ccc(O)cc6" E96 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2[nH]c3cc(ccc3n2)c4ccc5c(c4)[nH]c(n5)c6ccc(cc6)O)O" E96 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2[nH]c3cc(ccc3n2)c4ccc5c(c4)[nH]c(n5)c6ccc(cc6)O)O" E96 InChI InChI 1.03 "InChI=1S/C26H18N4O2/c31-19-7-1-15(2-8-19)25-27-21-11-5-17(13-23(21)29-25)18-6-12-22-24(14-18)30-26(28-22)16-3-9-20(32)10-4-16/h1-14,31-32H,(H,27,29)(H,28,30)" E96 InChIKey InChI 1.03 LUIYJLIHLJLIPT-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 E96 "SYSTEMATIC NAME" ACDLabs 10.04 "4,4'-(3H,3'H-5,5'-bibenzimidazole-2,2'-diyl)diphenol" E96 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[6-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E96 "Create component" 1999-07-08 RCSB E96 "Modify aromatic_flag" 2011-06-04 RCSB E96 "Modify descriptor" 2011-06-04 RCSB #