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                    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                        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 N 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 N 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 N 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 InChI            InChI                1.02b InChI=1/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)/f/h29-30H 
E96 InChIKey         InChI                1.02b LUIYJLIHLJLIPT-CYSPOYASCF                                                                                                                                              
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                                                                                                           
# 
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 
# 
