data_5JX
# 
_chem_comp.id                                    5JX 
_chem_comp.name                                  "4,4'-{[4-(fluoromethyl)cyclohexylidene]methanediyl}diphenol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H21 F 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                        312.378 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5JX 
_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        5DZ3 
_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 
5JX O01 O1  O 0 1 N N N 16.780 -0.209 0.219 1.663  5.460  -0.233 O01 5JX 1  
5JX C02 C1  C 0 1 Y N N 17.414 -0.596 1.378 1.345  4.145  -0.108 C02 5JX 2  
5JX C03 C2  C 0 1 Y N N 16.732 -0.547 2.566 1.905  3.391  0.916  C03 5JX 3  
5JX C04 C3  C 0 1 Y N N 17.378 -0.916 3.717 1.586  2.056  1.045  C04 5JX 4  
5JX C05 C4  C 0 1 Y N N 18.704 -1.362 3.695 0.699  1.463  0.148  C05 5JX 5  
5JX C06 C5  C 0 1 N N N 19.482 -1.784 4.996 0.352  0.028  0.285  C06 5JX 6  
5JX C07 C6  C 0 1 Y N N 20.964 -1.288 5.082 1.395  -1.008 0.091  C07 5JX 7  
5JX C08 C7  C 0 1 Y N N 21.255 0.064  5.058 1.778  -1.821 1.158  C08 5JX 8  
5JX C09 C8  C 0 1 Y N N 22.569 0.498  5.096 2.748  -2.784 0.975  C09 5JX 9  
5JX C10 C9  C 0 1 Y N N 23.603 -0.429 5.133 3.343  -2.944 -0.269 C10 5JX 10 
5JX O11 O2  O 0 1 N N N 24.930 -0.018 5.183 4.298  -3.894 -0.446 O11 5JX 11 
5JX C12 C10 C 0 1 Y N N 23.307 -1.779 5.142 2.963  -2.137 -1.333 C12 5JX 12 
5JX C13 C11 C 0 1 Y N N 21.998 -2.200 5.109 1.991  -1.176 -1.158 C13 5JX 13 
5JX C14 C12 C 0 1 N N N 18.894 -2.429 6.062 -0.902 -0.332 0.582  C14 5JX 14 
5JX C15 C13 C 0 1 N N N 17.602 -3.195 5.930 -1.983 0.709  0.777  C15 5JX 15 
5JX C16 C14 C 0 1 N N N 17.612 -4.566 6.535 -3.182 0.336  -0.101 C16 5JX 16 
5JX C17 C15 C 0 1 N N N 18.270 -4.530 7.885 -3.620 -1.094 0.217  C17 5JX 17 
5JX C18 C16 C 0 1 N N N 18.154 -5.804 8.648 -4.873 -1.434 -0.593 C18 5JX 18 
5JX F19 F1  F 0 1 N N N 18.898 -6.748 8.129 -5.900 -0.546 -0.257 F19 5JX 19 
5JX C20 C17 C 0 1 N N N 19.673 -3.997 7.841 -2.500 -2.072 -0.145 C20 5JX 20 
5JX C21 C18 C 0 1 N N N 19.635 -2.577 7.364 -1.277 -1.791 0.726  C21 5JX 21 
5JX C22 C19 C 0 1 Y N N 19.357 -1.402 2.504 0.138  2.222  -0.879 C22 5JX 22 
5JX C23 C20 C 0 1 Y N N 18.724 -1.025 1.337 0.458  3.558  -1.000 C23 5JX 23 
5JX H1  H1  H 0 1 N N N 15.890 0.056  0.418 2.431  5.628  -0.796 H1  5JX 24 
5JX H2  H2  H 0 1 N N N 15.702 -0.223 2.595 2.592  3.852  1.610  H2  5JX 25 
5JX H3  H3  H 0 1 N N N 16.853 -0.861 4.659 2.022  1.471  1.841  H3  5JX 26 
5JX H5  H5  H 0 1 N N N 20.453 0.785  5.009 1.316  -1.696 2.126  H5  5JX 27 
5JX H6  H6  H 0 1 N N N 22.790 1.555  5.097 3.045  -3.413 1.801  H6  5JX 28 
5JX H7  H7  H 0 1 N N N 25.497 -0.780 5.203 3.952  -4.754 -0.720 H7  5JX 29 
5JX H8  H8  H 0 1 N N N 24.106 -2.505 5.175 3.428  -2.265 -2.300 H8  5JX 30 
5JX H9  H9  H 0 1 N N N 21.777 -3.257 5.104 1.693  -0.551 -1.987 H9  5JX 31 
5JX H11 H11 H 0 1 N N N 16.808 -2.612 6.420 -2.287 0.729  1.823  H11 5JX 32 
5JX H12 H12 H 0 1 N N N 17.374 -3.297 4.859 -1.605 1.688  0.484  H12 5JX 33 
5JX H13 H13 H 0 1 N N N 16.577 -4.923 6.644 -4.005 1.021  0.098  H13 5JX 34 
5JX H14 H14 H 0 1 N N N 18.168 -5.250 5.877 -2.898 0.404  -1.152 H14 5JX 35 
5JX H15 H15 H 0 1 N N N 17.698 -3.790 8.465 -3.842 -1.177 1.281  H15 5JX 36 
5JX H16 H16 H 0 1 N N N 18.473 -5.628 9.686 -4.652 -1.350 -1.657 H16 5JX 37 
5JX H17 H17 H 0 1 N N N 17.104 -6.131 8.638 -5.186 -2.454 -0.367 H17 5JX 38 
5JX H18 H18 H 0 1 N N N 20.277 -4.603 7.150 -2.841 -3.094 0.024  H18 5JX 39 
5JX H19 H19 H 0 1 N N N 20.116 -4.037 8.847 -2.233 -1.947 -1.194 H19 5JX 40 
5JX H20 H20 H 0 1 N N N 20.667 -2.223 7.225 -0.446 -2.416 0.401  H20 5JX 41 
5JX H21 H21 H 0 1 N N N 19.136 -1.961 8.127 -1.515 -2.006 1.768  H21 5JX 42 
5JX H22 H22 H 0 1 N N N 20.384 -1.733 2.470 -0.549 1.766  -1.576 H22 5JX 43 
5JX H23 H23 H 0 1 N N N 19.252 -1.066 0.396 0.020  4.148  -1.792 H23 5JX 44 
# 
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 
5JX O01 C02 SING N N 1  
5JX C23 C02 DOUB Y N 2  
5JX C23 C22 SING Y N 3  
5JX C02 C03 SING Y N 4  
5JX C22 C05 DOUB Y N 5  
5JX C03 C04 DOUB Y N 6  
5JX C05 C04 SING Y N 7  
5JX C05 C06 SING N N 8  
5JX C06 C07 SING N N 9  
5JX C06 C14 DOUB N N 10 
5JX C08 C07 DOUB Y N 11 
5JX C08 C09 SING Y N 12 
5JX C07 C13 SING Y N 13 
5JX C09 C10 DOUB Y N 14 
5JX C13 C12 DOUB Y N 15 
5JX C10 C12 SING Y N 16 
5JX C10 O11 SING N N 17 
5JX C15 C14 SING N N 18 
5JX C15 C16 SING N N 19 
5JX C14 C21 SING N N 20 
5JX C16 C17 SING N N 21 
5JX C21 C20 SING N N 22 
5JX C20 C17 SING N N 23 
5JX C17 C18 SING N N 24 
5JX F19 C18 SING N N 25 
5JX O01 H1  SING N N 26 
5JX C03 H2  SING N N 27 
5JX C04 H3  SING N N 28 
5JX C08 H5  SING N N 29 
5JX C09 H6  SING N N 30 
5JX O11 H7  SING N N 31 
5JX C12 H8  SING N N 32 
5JX C13 H9  SING N N 33 
5JX C15 H11 SING N N 34 
5JX C15 H12 SING N N 35 
5JX C16 H13 SING N N 36 
5JX C16 H14 SING N N 37 
5JX C17 H15 SING N N 38 
5JX C18 H16 SING N N 39 
5JX C18 H17 SING N N 40 
5JX C20 H18 SING N N 41 
5JX C20 H19 SING N N 42 
5JX C21 H20 SING N N 43 
5JX C21 H21 SING N N 44 
5JX C22 H22 SING N N 45 
5JX C23 H23 SING N N 46 
# 
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 
5JX SMILES           ACDLabs              12.01 "Oc3ccc(/C(c1ccc(cc1)O)=C2/CCC(CC2)CF)cc3"                                                                          
5JX InChI            InChI                1.03  "InChI=1S/C20H21FO2/c21-13-14-1-3-15(4-2-14)20(16-5-9-18(22)10-6-16)17-7-11-19(23)12-8-17/h5-12,14,22-23H,1-4,13H2" 
5JX InChIKey         InChI                1.03  RNELYPCZWXQACW-UHFFFAOYSA-N                                                                                         
5JX SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(cc1)[C](=[C]2CC[CH](CF)CC2)c3ccc(O)cc3"                                                                     
5JX SMILES           CACTVS               3.385 "Oc1ccc(cc1)[C](=[C]2CC[CH](CF)CC2)c3ccc(O)cc3"                                                                     
5JX SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C(=C2CCC(CC2)CF)c3ccc(cc3)O)O"                                                                            
5JX SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C(=C2CCC(CC2)CF)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 
5JX "SYSTEMATIC NAME" ACDLabs              12.01 "4,4'-{[4-(fluoromethyl)cyclohexylidene]methanediyl}diphenol"            
5JX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[[4-(fluoranylmethyl)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 
5JX "Create component" 2015-10-06 RCSB 
5JX "Initial release"  2016-05-04 RCSB 
# 
