data_5KF
# 
_chem_comp.id                                    5KF 
_chem_comp.name                                  "4,4'-{[(3S)-3-(2-hydroxyethyl)cyclohexylidene]methanediyl}diphenol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 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                        324.413 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5KF 
_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        5DZI 
_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 
5KF O01 O1  O 0 1 N N N -6.360 -0.529 19.381 5.866  1.883  -0.427 O01 5KF 1  
5KF C02 C1  C 0 1 Y N N -5.846 0.650  20.003 4.599  1.425  -0.254 C02 5KF 2  
5KF C03 C2  C 0 1 Y N N -6.527 1.839  19.904 4.313  0.557  0.792  C03 5KF 3  
5KF C04 C3  C 0 1 Y N N -6.016 3.014  20.506 3.028  0.090  0.971  C04 5KF 4  
5KF C05 C4  C 0 1 Y N N -4.836 2.958  21.204 2.015  0.491  0.100  C05 5KF 5  
5KF C06 C5  C 0 1 N N N -4.264 4.205  21.845 0.632  -0.009 0.290  C06 5KF 6  
5KF C07 C6  C 0 1 Y N N -2.874 4.558  21.388 0.337  -1.453 0.127  C07 5KF 7  
5KF C08 C7  C 0 1 Y N N -2.494 4.312  20.087 -0.094 -2.206 1.218  C08 5KF 8  
5KF C09 C8  C 0 1 Y N N -1.211 4.615  19.656 -0.368 -3.548 1.063  C09 5KF 9  
5KF C10 C9  C 0 1 Y N N -0.318 5.183  20.496 -0.215 -4.151 -0.178 C10 5KF 10 
5KF O11 O2  O 0 1 N N N 0.943  5.493  20.027 -0.486 -5.474 -0.328 O11 5KF 11 
5KF C12 C10 C 0 1 Y N N -0.695 5.456  21.799 0.214  -3.404 -1.267 C12 5KF 12 
5KF C13 C11 C 0 1 Y N N -1.982 5.122  22.229 0.484  -2.060 -1.120 C13 5KF 13 
5KF C14 C12 C 0 1 N N N -4.858 4.793  22.919 -0.350 0.843  0.609  C14 5KF 14 
5KF C15 C13 C 0 1 N N N -4.564 6.180  23.356 -0.070 2.320  0.780  C15 5KF 15 
5KF C16 C14 C 0 1 N N N -5.776 7.076  23.271 -1.067 3.107  -0.077 C16 5KF 16 
5KF C17 C15 C 0 1 N N N -6.991 6.504  23.932 -2.492 2.689  0.288  C17 5KF 17 
5KF C18 C16 C 0 1 N N S -7.270 5.129  23.448 -2.703 1.213  -0.052 C18 5KF 18 
5KF C19 C17 C 0 1 N N N -8.367 4.603  24.382 -4.155 0.822  0.231  C19 5KF 19 
5KF C20 C18 C 0 1 N N N -8.839 3.171  24.026 -5.083 1.592  -0.710 C20 5KF 20 
5KF O21 O3  O 0 1 N N N -9.614 3.181  22.874 -6.439 1.227  -0.446 O21 5KF 21 
5KF C22 C19 C 0 1 N N N -6.078 4.221  23.574 -1.769 0.355  0.800  C22 5KF 22 
5KF C23 C20 C 0 1 Y N N -4.137 1.788  21.292 2.305  1.362  -0.948 C23 5KF 23 
5KF C24 C21 C 0 1 Y N N -4.661 0.608  20.683 3.591  1.829  -1.119 C24 5KF 24 
5KF H1  H1  H 0 1 N N N -5.772 -1.257 19.546 6.057  2.703  0.049  H1  5KF 25 
5KF H2  H2  H 0 1 N N N -7.460 1.878  19.362 5.098  0.247  1.466  H2  5KF 26 
5KF H3  H3  H 0 1 N N N -6.551 3.948  20.417 2.806  -0.586 1.784  H3  5KF 27 
5KF H5  H5  H 0 1 N N N -3.202 3.879  19.396 -0.213 -1.738 2.184  H5  5KF 28 
5KF H6  H6  H 0 1 N N N -0.923 4.395  18.639 -0.702 -4.132 1.908  H6  5KF 29 
5KF H7  H7  H 0 1 N N N 1.454  5.883  20.726 -1.403 -5.663 -0.569 H7  5KF 30 
5KF H8  H8  H 0 1 N N N 0.001  5.924  22.479 0.333  -3.875 -2.232 H8  5KF 31 
5KF H9  H9  H 0 1 N N N -2.268 5.319  23.252 0.813  -1.478 -1.969 H9  5KF 32 
5KF H11 H11 H 0 1 N N N -4.214 6.156  24.399 -0.190 2.596  1.827  H11 5KF 33 
5KF H12 H12 H 0 1 N N N -3.773 6.593  22.713 0.948  2.539  0.457  H12 5KF 34 
5KF H13 H13 H 0 1 N N N -5.535 8.034  23.755 -0.942 4.174  0.108  H13 5KF 35 
5KF H14 H14 H 0 1 N N N -6.007 7.249  22.210 -0.885 2.897  -1.131 H14 5KF 36 
5KF H15 H15 H 0 1 N N N -6.827 6.475  25.019 -2.652 2.841  1.355  H15 5KF 37 
5KF H16 H16 H 0 1 N N N -7.856 7.145  23.708 -3.203 3.294  -0.275 H16 5KF 38 
5KF H17 H17 H 0 1 N N N -7.634 5.146  22.410 -2.482 1.052  -1.107 H17 5KF 39 
5KF H18 H18 H 0 1 N N N -7.977 4.597  25.410 -4.281 -0.249 0.071  H18 5KF 40 
5KF H19 H19 H 0 1 N N N -9.231 5.281  24.322 -4.402 1.066  1.265  H19 5KF 41 
5KF H20 H20 H 0 1 N N N -9.435 2.770  24.859 -4.957 2.662  -0.550 H20 5KF 42 
5KF H21 H21 H 0 1 N N N -7.959 2.531  23.864 -4.836 1.347  -1.744 H21 5KF 43 
5KF H22 H22 H 0 1 N N N -9.894 2.296  22.672 -7.085 1.677  -1.008 H22 5KF 44 
5KF H23 H23 H 0 1 N N N -6.315 3.257  23.100 -1.843 -0.687 0.488  H23 5KF 45 
5KF H24 H24 H 0 1 N N N -5.865 4.062  24.641 -2.049 0.446  1.850  H24 5KF 46 
5KF H25 H25 H 0 1 N N N -3.195 1.756  21.819 1.523  1.674  -1.624 H25 5KF 47 
5KF H26 H26 H 0 1 N N N -4.118 -0.323 20.760 3.816  2.508  -1.929 H26 5KF 48 
# 
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 
5KF O01 C02 SING N N 1  
5KF C09 C08 DOUB Y N 2  
5KF C09 C10 SING Y N 3  
5KF C03 C02 DOUB Y N 4  
5KF C03 C04 SING Y N 5  
5KF C02 C24 SING Y N 6  
5KF O11 C10 SING N N 7  
5KF C08 C07 SING Y N 8  
5KF C10 C12 DOUB Y N 9  
5KF C04 C05 DOUB Y N 10 
5KF C24 C23 DOUB Y N 11 
5KF C05 C23 SING Y N 12 
5KF C05 C06 SING N N 13 
5KF C07 C06 SING N N 14 
5KF C07 C13 DOUB Y N 15 
5KF C12 C13 SING Y N 16 
5KF C06 C14 DOUB N N 17 
5KF O21 C20 SING N N 18 
5KF C14 C15 SING N N 19 
5KF C14 C22 SING N N 20 
5KF C16 C15 SING N N 21 
5KF C16 C17 SING N N 22 
5KF C18 C22 SING N N 23 
5KF C18 C17 SING N N 24 
5KF C18 C19 SING N N 25 
5KF C20 C19 SING N N 26 
5KF O01 H1  SING N N 27 
5KF C03 H2  SING N N 28 
5KF C04 H3  SING N N 29 
5KF C08 H5  SING N N 30 
5KF C09 H6  SING N N 31 
5KF O11 H7  SING N N 32 
5KF C12 H8  SING N N 33 
5KF C13 H9  SING N N 34 
5KF C15 H11 SING N N 35 
5KF C15 H12 SING N N 36 
5KF C16 H13 SING N N 37 
5KF C16 H14 SING N N 38 
5KF C17 H15 SING N N 39 
5KF C17 H16 SING N N 40 
5KF C18 H17 SING N N 41 
5KF C19 H18 SING N N 42 
5KF C19 H19 SING N N 43 
5KF C20 H20 SING N N 44 
5KF C20 H21 SING N N 45 
5KF O21 H22 SING N N 46 
5KF C22 H23 SING N N 47 
5KF C22 H24 SING N N 48 
5KF C23 H25 SING N N 49 
5KF C24 H26 SING N N 50 
# 
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 
5KF SMILES           ACDLabs              12.01 "Oc1ccc(cc1)\C(=C2\CCCC(C2)CCO)c3ccc(cc3)O"                                                                                         
5KF InChI            InChI                1.03  "InChI=1S/C21H24O3/c22-13-12-15-2-1-3-18(14-15)21(16-4-8-19(23)9-5-16)17-6-10-20(24)11-7-17/h4-11,15,22-24H,1-3,12-14H2/t15-/m1/s1" 
5KF InChIKey         InChI                1.03  VAVQANAFORJBCW-OAHLLOKOSA-N                                                                                                         
5KF SMILES_CANONICAL CACTVS               3.385 "OCC[C@H]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3"                                                                                       
5KF SMILES           CACTVS               3.385 "OCC[CH]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3"                                                                                        
5KF SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C(=C2CCC[C@@H](C2)CCO)c3ccc(cc3)O)O"                                                                                      
5KF SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C(=C2CCCC(C2)CCO)c3ccc(cc3)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 
5KF "SYSTEMATIC NAME" ACDLabs              12.01 "4,4'-{[(3S)-3-(2-hydroxyethyl)cyclohexylidene]methanediyl}diphenol"         
5KF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[[(3S)-3-(2-hydroxyethyl)cyclohexylidene]-(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 
5KF "Create component" 2015-10-08 RCSB 
5KF "Initial release"  2016-05-04 RCSB 
# 
