data_5KE
# 
_chem_comp.id                                    5KE 
_chem_comp.name                                  "4,4'-{[(3S)-3-(4-hydroxyphenyl)cyclohexylidene]methanediyl}diphenol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H24 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-10-08 
_chem_comp.pdbx_modified_date                    2016-04-29 
_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                        372.456 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5KE 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        5E0W 
_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 
5KE O01 O1  O 0 1 N N N -3.096  17.106 8.158 0.200  -5.438 -0.227 O01 5KE 1  
5KE C02 C1  C 0 1 Y N N -3.686  18.190 7.626 0.508  -4.119 -0.116 C02 5KE 2  
5KE C03 C2  C 0 1 Y N N -4.821  18.056 6.856 1.044  -3.439 -1.202 C03 5KE 3  
5KE C04 C3  C 0 1 Y N N -5.438  19.159 6.316 1.352  -2.099 -1.094 C04 5KE 4  
5KE C05 C4  C 0 1 Y N N -4.912  20.409 6.550 1.126  -1.428 0.107  C05 5KE 5  
5KE C06 C5  C 0 1 N N N -5.568  21.617 5.973 1.457  0.013  0.226  C06 5KE 6  
5KE C07 C6  C 0 1 Y N N -7.005  21.881 6.364 2.867  0.460  0.128  C07 5KE 7  
5KE C08 C7  C 0 1 Y N N -7.359  21.751 7.685 3.792  0.073  1.096  C08 5KE 8  
5KE C09 C8  C 0 1 Y N N -8.654  21.962 8.077 5.103  0.491  1.001  C09 5KE 9  
5KE C10 C9  C 0 1 Y N N -9.598  22.321 7.154 5.501  1.297  -0.057 C10 5KE 10 
5KE O11 O2  O 0 1 N N N -10.867 22.531 7.565 6.793  1.708  -0.147 O11 5KE 11 
5KE C12 C10 C 0 1 Y N N -9.238  22.449 5.827 4.582  1.685  -1.022 C12 5KE 12 
5KE C13 C11 C 0 1 Y N N -7.946  22.226 5.431 3.271  1.265  -0.937 C13 5KE 13 
5KE C14 C12 C 0 1 N N N -4.895  22.426 5.045 0.482  0.909  0.423  C14 5KE 14 
5KE C15 C13 C 0 1 N N N -5.318  23.794 4.623 0.798  2.383  0.548  C15 5KE 15 
5KE C16 C14 C 0 1 N N N -4.240  24.812 4.727 -0.100 3.157  -0.424 C16 5KE 16 
5KE C17 C15 C 0 1 N N N -2.936  24.371 4.152 -1.563 2.801  -0.157 C17 5KE 17 
5KE C18 C16 C 0 1 N N S -2.500  23.010 4.575 -1.796 1.317  -0.444 C18 5KE 18 
5KE C19 C17 C 0 1 Y N N -1.041  22.789 4.194 -3.257 0.993  -0.265 C19 5KE 19 
5KE C20 C18 C 0 1 Y N N -0.669  22.733 2.881 -3.865 1.202  0.960  C20 5KE 20 
5KE C21 C19 C 0 1 Y N N 0.678   22.507 2.541 -5.204 0.906  1.127  C21 5KE 21 
5KE C22 C20 C 0 1 Y N N 1.624   22.299 3.531 -5.939 0.400  0.065  C22 5KE 22 
5KE O23 O3  O 0 1 N N N 2.926   22.048 3.227 -7.257 0.109  0.227  O23 5KE 23 
5KE C24 C21 C 0 1 Y N N 1.232   22.320 4.838 -5.327 0.192  -1.163 C24 5KE 24 
5KE C25 C22 C 0 1 Y N N -0.091  22.558 5.164 -3.989 0.494  -1.326 C25 5KE 25 
5KE C26 C23 C 0 1 N N N -3.592  21.993 4.522 -0.963 0.474  0.521  C26 5KE 26 
5KE C27 C24 C 0 1 Y N N -3.787  20.541 7.311 0.588  -2.114 1.195  C27 5KE 27 
5KE C28 C25 C 0 1 Y N N -3.161  19.431 7.849 0.282  -3.453 1.081  C28 5KE 28 
5KE H1  H1  H 0 1 N N N -2.332  17.373 8.656 -0.702 -5.607 -0.531 H1  5KE 29 
5KE H2  H2  H 0 1 N N N -5.230  17.073 6.675 1.219  -3.960 -2.132 H2  5KE 30 
5KE H3  H3  H 0 1 N N N -6.327  19.046 5.714 1.770  -1.571 -1.938 H3  5KE 31 
5KE H5  H5  H 0 1 N N N -6.613  21.481 8.418 3.483  -0.554 1.919  H5  5KE 32 
5KE H6  H6  H 0 1 N N N -8.930  21.845 9.115 5.820  0.191  1.750  H6  5KE 33 
5KE H7  H7  H 0 1 N N N -10.922 22.397 8.504 7.362  1.107  -0.648 H7  5KE 34 
5KE H8  H8  H 0 1 N N N -9.982  22.727 5.095 4.895  2.312  -1.844 H8  5KE 35 
5KE H9  H9  H 0 1 N N N -7.671  22.322 4.391 2.557  1.567  -1.688 H9  5KE 36 
5KE H11 H11 H 0 1 N N N -6.157  24.110 5.261 0.604  2.714  1.568  H11 5KE 37 
5KE H12 H12 H 0 1 N N N -5.651  23.747 3.576 1.844  2.556  0.297  H12 5KE 38 
5KE H13 H13 H 0 1 N N N -4.088  25.048 5.791 0.046  4.227  -0.279 H13 5KE 39 
5KE H14 H14 H 0 1 N N N -4.566  25.717 4.194 0.159  2.890  -1.449 H14 5KE 40 
5KE H15 H15 H 0 1 N N N -2.164  25.090 4.462 -1.801 3.010  0.886  H15 5KE 41 
5KE H16 H16 H 0 1 N N N -3.025  24.378 3.056 -2.207 3.400  -0.802 H16 5KE 42 
5KE H17 H17 H 0 1 N N N -2.405  23.153 5.662 -1.498 1.093  -1.469 H17 5KE 43 
5KE H18 H18 H 0 1 N N N -1.408  22.862 2.104 -3.292 1.595  1.786  H18 5KE 44 
5KE H19 H19 H 0 1 N N N 0.975   22.496 1.503 -5.678 1.068  2.084  H19 5KE 45 
5KE H20 H20 H 0 1 N N N 3.422   21.933 4.029 -7.850 0.847  0.029  H20 5KE 46 
5KE H21 H21 H 0 1 N N N 1.957   22.150 5.620 -5.898 -0.201 -1.991 H21 5KE 47 
5KE H22 H22 H 0 1 N N N -0.386  22.563 6.203 -3.513 0.336  -2.283 H22 5KE 48 
5KE H23 H23 H 0 1 N N N -3.731  21.701 3.471 -1.049 -0.580 0.255  H23 5KE 49 
5KE H24 H24 H 0 1 N N N -3.268  21.119 5.106 -1.318 0.627  1.540  H24 5KE 50 
5KE H25 H25 H 0 1 N N N -3.380  21.524 7.496 0.412  -1.596 2.127  H25 5KE 51 
5KE H26 H26 H 0 1 N N N -2.265  19.545 8.440 -0.138 -3.984 1.923  H26 5KE 52 
# 
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 
5KE C21 C20 DOUB Y N 1  
5KE C21 C22 SING Y N 2  
5KE C20 C19 SING Y N 3  
5KE O23 C22 SING N N 4  
5KE C22 C24 DOUB Y N 5  
5KE C17 C18 SING N N 6  
5KE C17 C16 SING N N 7  
5KE C19 C18 SING N N 8  
5KE C19 C25 DOUB Y N 9  
5KE C26 C18 SING N N 10 
5KE C26 C14 SING N N 11 
5KE C15 C16 SING N N 12 
5KE C15 C14 SING N N 13 
5KE C24 C25 SING Y N 14 
5KE C14 C06 DOUB N N 15 
5KE C13 C12 DOUB Y N 16 
5KE C13 C07 SING Y N 17 
5KE C12 C10 SING Y N 18 
5KE C06 C07 SING N N 19 
5KE C06 C05 SING N N 20 
5KE C04 C05 DOUB Y N 21 
5KE C04 C03 SING Y N 22 
5KE C07 C08 DOUB Y N 23 
5KE C05 C27 SING Y N 24 
5KE C03 C02 DOUB Y N 25 
5KE C10 O11 SING N N 26 
5KE C10 C09 DOUB Y N 27 
5KE C27 C28 DOUB Y N 28 
5KE C02 C28 SING Y N 29 
5KE C02 O01 SING N N 30 
5KE C08 C09 SING Y N 31 
5KE O01 H1  SING N N 32 
5KE C03 H2  SING N N 33 
5KE C04 H3  SING N N 34 
5KE C08 H5  SING N N 35 
5KE C09 H6  SING N N 36 
5KE O11 H7  SING N N 37 
5KE C12 H8  SING N N 38 
5KE C13 H9  SING N N 39 
5KE C15 H11 SING N N 40 
5KE C15 H12 SING N N 41 
5KE C16 H13 SING N N 42 
5KE C16 H14 SING N N 43 
5KE C17 H15 SING N N 44 
5KE C17 H16 SING N N 45 
5KE C18 H17 SING N N 46 
5KE C20 H18 SING N N 47 
5KE C21 H19 SING N N 48 
5KE O23 H20 SING N N 49 
5KE C24 H21 SING N N 50 
5KE C25 H22 SING N N 51 
5KE C26 H23 SING N N 52 
5KE C26 H24 SING N N 53 
5KE C27 H25 SING N N 54 
5KE C28 H26 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 
5KE SMILES           ACDLabs              12.01 "Oc1ccc(cc1)/C(c2ccc(O)cc2)=C4/CCCC(c3ccc(cc3)O)C4"                                                                                             
5KE InChI            InChI                1.03  "InChI=1S/C25H24O3/c26-22-10-4-17(5-11-22)20-2-1-3-21(16-20)25(18-6-12-23(27)13-7-18)19-8-14-24(28)15-9-19/h4-15,20,26-28H,1-3,16H2/t20-/m0/s1" 
5KE InChIKey         InChI                1.03  KKDNIKQNZPHESK-FQEVSTJZSA-N                                                                                                                     
5KE SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(cc1)[C@H]2CCCC(C2)=C(c3ccc(O)cc3)c4ccc(O)cc4"                                                                                           
5KE SMILES           CACTVS               3.385 "Oc1ccc(cc1)[CH]2CCCC(C2)=C(c3ccc(O)cc3)c4ccc(O)cc4"                                                                                            
5KE SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1[C@H]2CCCC(=C(c3ccc(cc3)O)c4ccc(cc4)O)C2)O"                                                                                           
5KE SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C2CCCC(=C(c3ccc(cc3)O)c4ccc(cc4)O)C2)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 
5KE "SYSTEMATIC NAME" ACDLabs              12.01 "4,4'-{[(3S)-3-(4-hydroxyphenyl)cyclohexylidene]methanediyl}diphenol" 
5KE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[(1S)-3-[bis(4-hydroxyphenyl)methylidene]cyclohexyl]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 
5KE "Create component" 2015-10-08 RCSB 
5KE "Initial release"  2016-05-04 RCSB 
# 
