data_5JY
# 
_chem_comp.id                                    5JY 
_chem_comp.name                                  "4,4'-[(4-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                     5JY 
_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        5DZ1 
_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 
5JY O01 O1  O 0 1 N N N 16.721 -0.355 0.164 1.345  5.512  -0.219 O01 5JY 1  
5JY C02 C1  C 0 1 Y N N 17.335 -0.717 1.375 1.087  4.183  -0.100 C02 5JY 2  
5JY C03 C2  C 0 1 Y N N 18.649 -1.162 1.384 1.672  3.453  0.926  C03 5JY 3  
5JY C04 C3  C 0 1 Y N N 19.249 -1.520 2.585 1.412  2.105  1.050  C04 5JY 4  
5JY C05 C4  C 0 1 Y N N 18.539 -1.443 3.778 0.560  1.474  0.144  C05 5JY 5  
5JY C06 C5  C 0 1 N N N 19.245 -1.831 5.072 0.278  0.025  0.274  C06 5JY 6  
5JY C07 C6  C 0 1 Y N N 20.703 -1.417 5.167 1.368  -0.963 0.087  C07 5JY 7  
5JY C08 C7  C 0 1 Y N N 21.023 -0.068 5.254 1.981  -1.099 -1.158 C08 5JY 8  
5JY C09 C8  C 0 1 Y N N 22.346 0.337  5.327 2.994  -2.019 -1.329 C09 5JY 9  
5JY C10 C9  C 0 1 Y N N 23.359 -0.610 5.307 3.405  -2.808 -0.263 C10 5JY 10 
5JY O11 O2  O 0 1 N N N 24.706 -0.201 5.381 4.404  -3.712 -0.435 O11 5JY 11 
5JY C12 C10 C 0 1 Y N N 23.048 -1.960 5.213 2.797  -2.674 0.978  C12 5JY 12 
5JY C13 C11 C 0 1 Y N N 21.721 -2.361 5.137 1.787  -1.752 1.157  C13 5JY 13 
5JY C14 C12 C 0 1 N N N 18.672 -2.603 6.038 -0.961 -0.393 0.561  C14 5JY 14 
5JY C15 C13 C 0 1 N N N 19.260 -2.718 7.425 -1.271 -1.867 0.698  C15 5JY 15 
5JY C16 C14 C 0 1 N N N 19.507 -4.168 7.798 -2.477 -2.197 -0.188 C16 5JY 16 
5JY C17 C15 C 0 1 N N N 18.256 -5.017 7.622 -3.640 -1.272 0.174  C17 5JY 17 
5JY C18 C16 C 0 1 N N N 18.580 -6.464 7.919 -4.872 -1.661 -0.646 C18 5JY 18 
5JY C19 C17 C 0 1 N N N 17.377 -7.226 8.427 -6.070 -0.821 -0.197 C19 5JY 19 
5JY C20 C18 C 0 1 N N N 17.702 -4.914 6.211 -3.264 0.179  -0.132 C20 5JY 20 
5JY C21 C19 C 0 1 N N N 17.459 -3.478 5.811 -2.086 0.598  0.762  C21 5JY 21 
5JY C22 C20 C 0 1 Y N N 17.227 -0.982 3.756 -0.026 2.210  -0.885 C22 5JY 22 
5JY C23 C21 C 0 1 Y N N 16.621 -0.631 2.560 0.234  3.559  -1.001 C23 5JY 23 
5JY H1  H1  H 0 1 N N N 15.829 -0.075 0.332 2.109  5.715  -0.775 H1  5JY 24 
5JY H2  H2  H 0 1 N N N 19.204 -1.230 0.460 2.332  3.942  1.628  H2  5JY 25 
5JY H3  H3  H 0 1 N N N 20.274 -1.860 2.592 1.868  1.537  1.848  H3  5JY 26 
5JY H5  H5  H 0 1 N N N 20.235 0.670  5.265 1.661  -0.486 -1.988 H5  5JY 27 
5JY H6  H6  H 0 1 N N N 22.588 1.387  5.399 3.469  -2.125 -2.293 H6  5JY 28 
5JY H7  H7  H 0 1 N N N 24.747 0.746  5.441 5.287  -3.361 -0.259 H7  5JY 29 
5JY H8  H8  H 0 1 N N N 23.837 -2.697 5.199 3.119  -3.289 1.805  H8  5JY 30 
5JY H9  H9  H 0 1 N N N 21.480 -3.410 5.054 1.318  -1.645 2.124  H9  5JY 31 
5JY H11 H11 H 0 1 N N N 20.214 -2.172 7.457 -0.410 -2.454 0.377  H11 5JY 32 
5JY H12 H12 H 0 1 N N N 18.560 -2.275 8.149 -1.506 -2.096 1.738  H12 5JY 33 
5JY H13 H13 H 0 1 N N N 20.304 -4.570 7.155 -2.209 -2.052 -1.234 H13 5JY 34 
5JY H14 H14 H 0 1 N N N 19.825 -4.216 8.850 -2.773 -3.233 -0.028 H14 5JY 35 
5JY H15 H15 H 0 1 N N N 17.490 -4.670 8.331 -3.865 -1.371 1.236  H15 5JY 36 
5JY H16 H16 H 0 1 N N N 18.939 -6.943 6.996 -4.678 -1.481 -1.703 H16 5JY 37 
5JY H17 H17 H 0 1 N N N 19.371 -6.500 8.683 -5.092 -2.718 -0.492 H17 5JY 38 
5JY H18 H18 H 0 1 N N N 17.661 -8.269 8.628 -6.264 -1.001 0.860  H18 5JY 39 
5JY H19 H19 H 0 1 N N N 17.013 -6.760 9.354 -5.850 0.236  -0.351 H19 5JY 40 
5JY H20 H20 H 0 1 N N N 16.581 -7.203 7.668 -6.947 -1.098 -0.780 H20 5JY 41 
5JY H21 H21 H 0 1 N N N 16.751 -5.464 6.160 -2.978 0.267  -1.180 H21 5JY 42 
5JY H22 H22 H 0 1 N N N 18.423 -5.362 5.511 -4.119 0.826  0.067  H22 5JY 43 
5JY H23 H23 H 0 1 N N N 16.622 -3.083 6.405 -2.396 0.593  1.807  H23 5JY 44 
5JY H24 H24 H 0 1 N N N 17.197 -3.448 4.743 -1.750 1.596  0.482  H24 5JY 45 
5JY H25 H25 H 0 1 N N N 16.675 -0.897 4.680 -0.686 1.725  -1.589 H25 5JY 46 
5JY H26 H26 H 0 1 N N N 15.596 -0.292 2.551 -0.223 4.131  -1.795 H26 5JY 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 
5JY O01 C02 SING N N 1  
5JY C02 C03 DOUB Y N 2  
5JY C02 C23 SING Y N 3  
5JY C03 C04 SING Y N 4  
5JY C23 C22 DOUB Y N 5  
5JY C04 C05 DOUB Y N 6  
5JY C22 C05 SING Y N 7  
5JY C05 C06 SING N N 8  
5JY C06 C07 SING N N 9  
5JY C06 C14 DOUB N N 10 
5JY C13 C07 DOUB Y N 11 
5JY C13 C12 SING Y N 12 
5JY C07 C08 SING Y N 13 
5JY C12 C10 DOUB Y N 14 
5JY C08 C09 DOUB Y N 15 
5JY C10 C09 SING Y N 16 
5JY C10 O11 SING N N 17 
5JY C21 C14 SING N N 18 
5JY C21 C20 SING N N 19 
5JY C14 C15 SING N N 20 
5JY C20 C17 SING N N 21 
5JY C15 C16 SING N N 22 
5JY C17 C16 SING N N 23 
5JY C17 C18 SING N N 24 
5JY C18 C19 SING N N 25 
5JY O01 H1  SING N N 26 
5JY C03 H2  SING N N 27 
5JY C04 H3  SING N N 28 
5JY C08 H5  SING N N 29 
5JY C09 H6  SING N N 30 
5JY O11 H7  SING N N 31 
5JY C12 H8  SING N N 32 
5JY C13 H9  SING N N 33 
5JY C15 H11 SING N N 34 
5JY C15 H12 SING N N 35 
5JY C16 H13 SING N N 36 
5JY C16 H14 SING N N 37 
5JY C17 H15 SING N N 38 
5JY C18 H16 SING N N 39 
5JY C18 H17 SING N N 40 
5JY C19 H18 SING N N 41 
5JY C19 H19 SING N N 42 
5JY C19 H20 SING N N 43 
5JY C20 H21 SING N N 44 
5JY C20 H22 SING N N 45 
5JY C21 H23 SING N N 46 
5JY C21 H24 SING N N 47 
5JY C22 H25 SING N N 48 
5JY 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 
5JY SMILES           ACDLabs              12.01 "Oc3ccc(/C(c1ccc(O)cc1)=C2/CCC(CC)CC2)cc3"                                                                       
5JY InChI            InChI                1.03  "InChI=1S/C21H24O2/c1-2-15-3-5-16(6-4-15)21(17-7-11-19(22)12-8-17)18-9-13-20(23)14-10-18/h7-15,22-23H,2-6H2,1H3" 
5JY InChIKey         InChI                1.03  LEZGCOYFXQAYPT-UHFFFAOYSA-N                                                                                      
5JY SMILES_CANONICAL CACTVS               3.385 "CC[CH]1CC[C](CC1)=[C](c2ccc(O)cc2)c3ccc(O)cc3"                                                                  
5JY SMILES           CACTVS               3.385 "CC[CH]1CC[C](CC1)=[C](c2ccc(O)cc2)c3ccc(O)cc3"                                                                  
5JY SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCC1CCC(=C(c2ccc(cc2)O)c3ccc(cc3)O)CC1"                                                                         
5JY SMILES           "OpenEye OEToolkits" 1.9.2 "CCC1CCC(=C(c2ccc(cc2)O)c3ccc(cc3)O)CC1"                                                                         
# 
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 
5JY "SYSTEMATIC NAME" ACDLabs              12.01 "4,4'-[(4-ethylcyclohexylidene)methanediyl]diphenol"         
5JY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[(4-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 
5JY "Create component" 2015-10-06 RCSB 
5JY "Initial release"  2016-05-04 RCSB 
# 
