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 #