data_5K4 # _chem_comp.id 5K4 _chem_comp.name "4,4'-{[(3S)-3-ethylcyclohexylidene]methanediyl}diphenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H24 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-06 _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 308.414 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5K4 _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 5DY8 _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 5K4 O01 O1 O 0 1 N N N 16.949 14.552 0.508 5.795 -0.908 0.309 O01 5K4 1 5K4 C02 C1 C 0 1 Y N N 17.620 14.219 1.698 4.462 -0.691 0.168 C02 5K4 2 5K4 C03 C2 C 0 1 Y N N 16.972 14.310 2.923 3.995 0.099 -0.875 C03 5K4 3 5K4 C04 C3 C 0 1 Y N N 17.650 13.980 4.092 2.642 0.321 -1.021 C04 5K4 4 5K4 C05 C4 C 0 1 Y N N 18.968 13.548 4.034 1.742 -0.248 -0.120 C05 5K4 5 5K4 C06 C5 C 0 1 N N N 19.742 13.191 5.285 0.287 -0.011 -0.275 C06 5K4 6 5K4 C07 C6 C 0 1 Y N N 21.175 13.666 5.331 -0.263 1.357 -0.112 C07 5K4 7 5K4 C08 C7 C 0 1 Y N N 21.429 15.028 5.376 -0.196 1.994 1.126 C08 5K4 8 5K4 C09 C8 C 0 1 Y N N 22.733 15.492 5.407 -0.708 3.266 1.274 C09 5K4 9 5K4 C10 C9 C 0 1 Y N N 23.787 14.594 5.386 -1.290 3.912 0.191 C10 5K4 10 5K4 O11 O2 O 0 1 N N N 25.111 15.069 5.417 -1.793 5.165 0.340 O11 5K4 11 5K4 C12 C10 C 0 1 Y N N 23.535 13.231 5.332 -1.357 3.280 -1.043 C12 5K4 12 5K4 C13 C11 C 0 1 Y N N 22.229 12.765 5.301 -0.842 2.010 -1.199 C13 5K4 13 5K4 C14 C12 C 0 1 N N N 19.248 12.330 6.206 -0.531 -1.031 -0.561 C14 5K4 14 5K4 C15 C13 C 0 1 N N N 19.713 12.333 7.644 0.009 -2.434 -0.730 C15 5K4 15 5K4 C16 C14 C 0 1 N N N 20.011 10.918 8.100 -0.804 -3.380 0.159 C16 5K4 16 5K4 C17 C15 C 0 1 N N N 18.778 10.026 8.051 -2.291 -3.233 -0.169 C17 5K4 17 5K4 C18 C16 C 0 1 N N S 17.760 10.451 6.997 -2.759 -1.817 0.167 C18 5K4 18 5K4 C19 C17 C 0 1 N N N 16.995 9.246 6.457 -4.265 -1.704 -0.079 C19 5K4 19 5K4 C20 C18 C 0 1 N N N 17.315 7.929 7.131 -5.010 -2.619 0.894 C20 5K4 20 5K4 C21 C19 C 0 1 N N N 18.383 11.159 5.808 -2.020 -0.812 -0.716 C21 5K4 21 5K4 C22 C20 C 0 1 Y N N 19.613 13.465 2.810 2.214 -1.040 0.925 C22 5K4 22 5K4 C23 C21 C 0 1 Y N N 18.939 13.797 1.643 3.568 -1.263 1.063 C23 5K4 23 5K4 H1 H1 H 0 1 N N N 16.060 14.820 0.710 6.244 -0.255 0.864 H1 5K4 24 5K4 H2 H2 H 0 1 N N N 15.943 14.636 2.968 4.693 0.539 -1.572 H2 5K4 25 5K4 H3 H3 H 0 1 N N N 17.150 14.060 5.046 2.280 0.936 -1.832 H3 5K4 26 5K4 H5 H5 H 0 1 N N N 20.607 15.729 5.387 0.255 1.492 1.969 H5 5K4 27 5K4 H6 H6 H 0 1 N N N 22.928 16.553 5.448 -0.657 3.760 2.233 H6 5K4 28 5K4 H7 H7 H 0 1 N N N 25.107 16.018 5.453 -1.154 5.869 0.165 H7 5K4 29 5K4 H8 H8 H 0 1 N N N 24.357 12.531 5.314 -1.811 3.785 -1.884 H8 5K4 30 5K4 H9 H9 H 0 1 N N N 22.033 11.704 5.254 -0.892 1.521 -2.161 H9 5K4 31 5K4 H11 H11 H 0 1 N N N 20.625 12.942 7.730 -0.085 -2.739 -1.773 H11 5K4 32 5K4 H12 H12 H 0 1 N N N 18.924 12.761 8.280 1.057 -2.461 -0.432 H12 5K4 33 5K4 H13 H13 H 0 1 N N N 20.784 10.490 7.445 -0.491 -4.409 -0.023 H13 5K4 34 5K4 H14 H14 H 0 1 N N N 20.384 10.950 9.134 -0.636 -3.129 1.206 H14 5K4 35 5K4 H15 H15 H 0 1 N N N 18.290 10.052 9.037 -2.448 -3.424 -1.231 H15 5K4 36 5K4 H16 H16 H 0 1 N N N 19.101 8.998 7.829 -2.864 -3.952 0.417 H16 5K4 37 5K4 H17 H17 H 0 1 N N N 17.039 11.134 7.469 -2.545 -1.602 1.214 H17 5K4 38 5K4 H18 H18 H 0 1 N N N 15.920 9.441 6.582 -4.582 -0.673 0.075 H18 5K4 39 5K4 H19 H19 H 0 1 N N N 17.227 9.146 5.386 -4.489 -2.004 -1.103 H19 5K4 40 5K4 H20 H20 H 0 1 N N N 16.716 7.127 6.674 -4.693 -3.650 0.740 H20 5K4 41 5K4 H21 H21 H 0 1 N N N 18.385 7.704 7.007 -4.786 -2.319 1.918 H21 5K4 42 5K4 H22 H22 H 0 1 N N N 17.077 7.998 8.203 -6.083 -2.539 0.719 H22 5K4 43 5K4 H23 H23 H 0 1 N N N 17.576 11.525 5.156 -2.275 0.202 -0.408 H23 5K4 44 5K4 H24 H24 H 0 1 N N N 19.003 10.437 5.255 -2.305 -0.965 -1.757 H24 5K4 45 5K4 H25 H25 H 0 1 N N N 20.642 13.141 2.764 1.520 -1.482 1.625 H25 5K4 46 5K4 H26 H26 H 0 1 N N N 19.443 13.726 0.691 3.934 -1.881 1.870 H26 5K4 47 # 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 5K4 O01 C02 SING N N 1 5K4 C23 C02 DOUB Y N 2 5K4 C23 C22 SING Y N 3 5K4 C02 C03 SING Y N 4 5K4 C22 C05 DOUB Y N 5 5K4 C03 C04 DOUB Y N 6 5K4 C05 C04 SING Y N 7 5K4 C05 C06 SING N N 8 5K4 C06 C07 SING N N 9 5K4 C06 C14 DOUB N N 10 5K4 C13 C07 DOUB Y N 11 5K4 C13 C12 SING Y N 12 5K4 C07 C08 SING Y N 13 5K4 C12 C10 DOUB Y N 14 5K4 C08 C09 DOUB Y N 15 5K4 C10 C09 SING Y N 16 5K4 C10 O11 SING N N 17 5K4 C21 C14 SING N N 18 5K4 C21 C18 SING N N 19 5K4 C14 C15 SING N N 20 5K4 C19 C18 SING N N 21 5K4 C19 C20 SING N N 22 5K4 C18 C17 SING N N 23 5K4 C15 C16 SING N N 24 5K4 C17 C16 SING N N 25 5K4 O01 H1 SING N N 26 5K4 C03 H2 SING N N 27 5K4 C04 H3 SING N N 28 5K4 C08 H5 SING N N 29 5K4 C09 H6 SING N N 30 5K4 O11 H7 SING N N 31 5K4 C12 H8 SING N N 32 5K4 C13 H9 SING N N 33 5K4 C15 H11 SING N N 34 5K4 C15 H12 SING N N 35 5K4 C16 H13 SING N N 36 5K4 C16 H14 SING N N 37 5K4 C17 H15 SING N N 38 5K4 C17 H16 SING N N 39 5K4 C18 H17 SING N N 40 5K4 C19 H18 SING N N 41 5K4 C19 H19 SING N N 42 5K4 C20 H20 SING N N 43 5K4 C20 H21 SING N N 44 5K4 C20 H22 SING N N 45 5K4 C21 H23 SING N N 46 5K4 C21 H24 SING N N 47 5K4 C22 H25 SING N N 48 5K4 C23 H26 SING N N 49 # 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 5K4 SMILES ACDLabs 12.01 "Oc3ccc(/C(c1ccc(O)cc1)=C2/CCCC(CC)C2)cc3" 5K4 InChI InChI 1.03 "InChI=1S/C21H24O2/c1-2-15-4-3-5-18(14-15)21(16-6-10-19(22)11-7-16)17-8-12-20(23)13-9-17/h6-13,15,22-23H,2-5,14H2,1H3/t15-/m0/s1" 5K4 InChIKey InChI 1.03 ZDUITSJEBSTYBM-HNNXBMFYSA-N 5K4 SMILES_CANONICAL CACTVS 3.385 "CC[C@H]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3" 5K4 SMILES CACTVS 3.385 "CC[CH]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3" 5K4 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC[C@H]1CCCC(=C(c2ccc(cc2)O)c3ccc(cc3)O)C1" 5K4 SMILES "OpenEye OEToolkits" 1.9.2 "CCC1CCCC(=C(c2ccc(cc2)O)c3ccc(cc3)O)C1" # 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 5K4 "SYSTEMATIC NAME" ACDLabs 12.01 "4,4'-{[(3S)-3-ethylcyclohexylidene]methanediyl}diphenol" 5K4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[[(3S)-3-ethylcyclohexylidene]-(4-hydroxyphenyl)methyl]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 5K4 "Create component" 2015-10-06 RCSB 5K4 "Initial release" 2016-05-04 RCSB #