data_5K1 # _chem_comp.id 5K1 _chem_comp.name "4,4'-{[(3S)-3-(methylsulfanyl)cyclohexylidene]methanediyl}diphenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H22 O2 S" _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 326.452 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5K1 _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 5DYD _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 5K1 O01 O1 O 0 1 N N N 16.306 -0.687 0.029 5.907 1.619 -0.341 O01 5K1 1 5K1 C02 C1 C 0 1 Y N N 16.958 -1.031 1.300 4.616 1.222 -0.193 C02 5K1 2 5K1 C03 C2 C 0 1 Y N N 16.249 -1.107 2.404 4.267 0.374 0.850 C03 5K1 3 5K1 C04 C3 C 0 1 Y N N 16.857 -1.443 3.588 2.958 -0.031 1.003 C04 5K1 4 5K1 C05 C4 C 0 1 Y N N 18.154 -1.699 3.620 1.984 0.412 0.109 C05 5K1 5 5K1 C06 C5 C 0 1 N N N 18.851 -2.050 4.928 0.575 -0.021 0.271 C06 5K1 6 5K1 C07 C6 C 0 1 Y N N 20.271 -1.615 5.052 0.216 -1.450 0.108 C07 5K1 7 5K1 C08 C7 C 0 1 Y N N 20.599 -0.285 5.119 -0.274 -2.175 1.194 C08 5K1 8 5K1 C09 C8 C 0 1 Y N N 21.901 0.087 5.210 -0.608 -3.504 1.039 C09 5K1 9 5K1 C10 C9 C 0 1 Y N N 22.916 -0.897 5.233 -0.456 -4.120 -0.196 C10 5K1 10 5K1 O11 O2 O 0 1 N N N 24.301 -0.528 5.325 -0.786 -5.430 -0.345 O11 5K1 11 5K1 C12 C10 C 0 1 Y N N 22.603 -2.211 5.172 0.031 -3.401 -1.279 C12 5K1 12 5K1 C13 C11 C 0 1 Y N N 21.287 -2.583 5.070 0.361 -2.070 -1.132 C13 5K1 13 5K1 C14 C12 C 0 1 N N N 18.290 -2.996 5.842 -0.372 0.878 0.564 C14 5K1 14 5K1 C15 C13 C 0 1 N N N 16.988 -3.687 5.586 -0.028 2.342 0.729 C15 5K1 15 5K1 C16 C14 C 0 1 N N N 17.045 -5.107 5.980 -0.971 3.166 -0.153 C16 5K1 16 5K1 C17 C15 C 0 1 N N N 17.502 -5.264 7.380 -2.421 2.818 0.189 C17 5K1 17 5K1 C18 C16 C 0 1 N N S 18.863 -4.620 7.525 -2.693 1.349 -0.143 C18 5K1 18 5K1 S19 S1 S 0 1 N N N 19.308 -4.827 9.146 -4.440 0.973 0.167 S19 5K1 19 5K1 C20 C17 C 0 1 N N N 20.812 -3.990 9.480 -5.302 2.001 -1.055 C20 5K1 20 5K1 C21 C18 C 0 1 N N N 18.800 -3.193 7.236 -1.815 0.458 0.734 C21 5K1 21 5K1 C22 C19 C 0 1 Y N N 18.858 -1.625 2.499 2.338 1.263 -0.937 C22 5K1 22 5K1 C23 C20 C 0 1 Y N N 18.249 -1.292 1.323 3.648 1.669 -1.081 C23 5K1 23 5K1 H1 H1 H 0 1 N N N 15.382 -0.528 0.180 6.126 2.431 0.136 H1 5K1 24 5K1 H2 H2 H 0 1 N N N 15.188 -0.905 2.380 5.022 0.032 1.543 H2 5K1 25 5K1 H3 H3 H 0 1 N N N 16.275 -1.498 4.496 2.688 -0.690 1.815 H3 5K1 26 5K1 H5 H5 H 0 1 N N N 19.822 0.465 5.099 -0.391 -1.697 2.155 H5 5K1 27 5K1 H6 H6 H 0 1 N N N 22.162 1.134 5.265 -0.987 -4.067 1.880 H6 5K1 28 5K1 H7 H7 H 0 1 N N N 24.375 0.418 5.360 -1.706 -5.577 -0.605 H7 5K1 29 5K1 H8 H8 H 0 1 N N N 23.381 -2.959 5.203 0.147 -3.883 -2.238 H8 5K1 30 5K1 H9 H9 H 0 1 N N N 21.030 -3.630 5.003 0.736 -1.510 -1.976 H9 5K1 31 5K1 H11 H11 H 0 1 N N N 16.198 -3.187 6.165 -0.154 2.633 1.771 H11 5K1 32 5K1 H12 H12 H 0 1 N N N 16.754 -3.623 4.513 1.004 2.512 0.420 H12 5K1 33 5K1 H13 H13 H 0 1 N N N 16.041 -5.546 5.880 -0.801 4.228 0.025 H13 5K1 34 5K1 H14 H14 H 0 1 N N N 17.744 -5.635 5.315 -0.780 2.939 -1.202 H14 5K1 35 5K1 H15 H15 H 0 1 N N N 16.788 -4.775 8.059 -2.593 2.987 1.252 H15 5K1 36 5K1 H16 H16 H 0 1 N N N 17.571 -6.333 7.628 -3.092 3.451 -0.391 H16 5K1 37 5K1 H17 H17 H 0 1 N N N 19.605 -5.129 6.892 -2.462 1.165 -1.192 H17 5K1 38 5K1 H18 H18 H 0 1 N N N 21.086 -4.135 10.535 -5.062 3.050 -0.882 H18 5K1 39 5K1 H19 H19 H 0 1 N N N 21.607 -4.394 8.836 -4.983 1.716 -2.058 H19 5K1 40 5K1 H20 H20 H 0 1 N N N 20.687 -2.916 9.278 -6.378 1.853 -0.960 H20 5K1 41 5K1 H21 H21 H 0 1 N N N 19.805 -2.755 7.326 -1.931 -0.582 0.429 H21 5K1 42 5K1 H22 H22 H 0 1 N N N 18.121 -2.703 7.949 -2.109 0.571 1.777 H22 5K1 43 5K1 H23 H23 H 0 1 N N N 19.918 -1.829 2.516 1.585 1.608 -1.631 H23 5K1 44 5K1 H24 H24 H 0 1 N N N 18.826 -1.243 0.411 3.921 2.331 -1.889 H24 5K1 45 # 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 5K1 O01 C02 SING N N 1 5K1 C02 C23 DOUB Y N 2 5K1 C02 C03 SING Y N 3 5K1 C23 C22 SING Y N 4 5K1 C03 C04 DOUB Y N 5 5K1 C22 C05 DOUB Y N 6 5K1 C04 C05 SING Y N 7 5K1 C05 C06 SING N N 8 5K1 C06 C07 SING N N 9 5K1 C06 C14 DOUB N N 10 5K1 C07 C13 DOUB Y N 11 5K1 C07 C08 SING Y N 12 5K1 C13 C12 SING Y N 13 5K1 C08 C09 DOUB Y N 14 5K1 C12 C10 DOUB Y N 15 5K1 C09 C10 SING Y N 16 5K1 C10 O11 SING N N 17 5K1 C15 C14 SING N N 18 5K1 C15 C16 SING N N 19 5K1 C14 C21 SING N N 20 5K1 C16 C17 SING N N 21 5K1 C21 C18 SING N N 22 5K1 C17 C18 SING N N 23 5K1 C18 S19 SING N N 24 5K1 S19 C20 SING N N 25 5K1 O01 H1 SING N N 26 5K1 C03 H2 SING N N 27 5K1 C04 H3 SING N N 28 5K1 C08 H5 SING N N 29 5K1 C09 H6 SING N N 30 5K1 O11 H7 SING N N 31 5K1 C12 H8 SING N N 32 5K1 C13 H9 SING N N 33 5K1 C15 H11 SING N N 34 5K1 C15 H12 SING N N 35 5K1 C16 H13 SING N N 36 5K1 C16 H14 SING N N 37 5K1 C17 H15 SING N N 38 5K1 C17 H16 SING N N 39 5K1 C18 H17 SING N N 40 5K1 C20 H18 SING N N 41 5K1 C20 H19 SING N N 42 5K1 C20 H20 SING N N 43 5K1 C21 H21 SING N N 44 5K1 C21 H22 SING N N 45 5K1 C22 H23 SING N N 46 5K1 C23 H24 SING N N 47 # 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 5K1 SMILES ACDLabs 12.01 "Oc1ccc(cc1)/C(c2ccc(cc2)O)=C3/CC(CCC3)SC" 5K1 InChI InChI 1.03 "InChI=1S/C20H22O2S/c1-23-19-4-2-3-16(13-19)20(14-5-9-17(21)10-6-14)15-7-11-18(22)12-8-15/h5-12,19,21-22H,2-4,13H2,1H3/t19-/m0/s1" 5K1 InChIKey InChI 1.03 OTONLNOSZVKIHK-IBGZPJMESA-N 5K1 SMILES_CANONICAL CACTVS 3.385 "CS[C@H]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3" 5K1 SMILES CACTVS 3.385 "CS[CH]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3" 5K1 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CS[C@H]1CCCC(=C(c2ccc(cc2)O)c3ccc(cc3)O)C1" 5K1 SMILES "OpenEye OEToolkits" 1.9.2 "CSC1CCCC(=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 5K1 "SYSTEMATIC NAME" ACDLabs 12.01 "4,4'-{[(3S)-3-(methylsulfanyl)cyclohexylidene]methanediyl}diphenol" 5K1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[(4-hydroxyphenyl)-[(3S)-3-methylsulfanylcyclohexylidene]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 5K1 "Create component" 2015-10-06 RCSB 5K1 "Initial release" 2016-05-04 RCSB #