data_UK0
# 
_chem_comp.id                                    UK0 
_chem_comp.name                                  "(4~{a}~{R},5~{S},6~{R},8~{a}~{R})-5-[2-(furan-3-yl)ethyl]-5,6,8~{a}-trimethyl-3,4,4~{a},6,7,8-hexahydronaphthalene-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H28 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-07 
_chem_comp.pdbx_modified_date                    2023-06-09 
_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                        316.435 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UK0 
_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        8J4F 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
UK0 C13 C1  C 0 1 N N N 150.306 134.590 135.275 0.121  2.041  1.965  C13 UK0 1  
UK0 C04 C2  C 0 1 N N S 148.860 135.010 135.008 0.346  1.222  0.696  C04 UK0 2  
UK0 C06 C3  C 0 1 N N R 147.615 135.303 137.283 -1.990 0.267  0.213  C06 UK0 3  
UK0 C07 C4  C 0 1 N N R 148.805 136.555 134.986 0.187  2.112  -0.540 C07 UK0 4  
UK0 C08 C5  C 0 1 N N N 147.246 136.713 136.938 -2.052 1.119  -1.049 C08 UK0 5  
UK0 C09 C6  C 0 1 N N N 147.430 137.032 135.463 -1.277 2.421  -0.827 C09 UK0 6  
UK0 C11 C7  C 0 1 N N N 148.436 134.489 133.624 1.818  0.743  0.711  C11 UK0 7  
UK0 C1  C8  C 0 1 N N N 149.834 137.097 135.924 0.949  3.422  -0.317 C1  UK0 8  
UK0 C18 C9  C 0 1 N N N 149.609 133.806 132.911 2.141  0.044  -0.610 C18 UK0 9  
UK0 C2  C10 C 0 1 N N R 147.904 134.440 136.014 -0.548 0.006  0.619  C2  UK0 10 
UK0 C20 C11 C 0 1 Y N N 149.333 132.313 132.698 3.532  -0.533 -0.547 C20 UK0 11 
UK0 C21 C12 C 0 1 Y N N 149.423 131.589 131.476 4.731  0.118  -0.917 C21 UK0 12 
UK0 C22 C13 C 0 1 Y N N 148.951 131.360 133.647 3.871  -1.763 -0.122 C22 UK0 13 
UK0 C23 C14 C 0 1 Y N N 149.088 130.266 131.763 5.731  -0.755 -0.701 C23 UK0 14 
UK0 C3  C15 C 0 1 N N N 148.847 135.300 138.181 -2.784 0.964  1.318  C3  UK0 15 
UK0 C4  C16 C 0 1 N N N 148.313 133.000 136.468 -0.524 -0.848 1.886  C4  UK0 16 
UK0 C5  C17 C 0 1 N N N 147.226 132.309 137.300 -1.054 -2.242 1.531  C5  UK0 17 
UK0 C6  C18 C 0 1 N N N 146.563 133.187 138.213 -2.214 -2.169 0.587  C6  UK0 18 
UK0 C7  C19 C 0 1 N N N 146.500 134.605 138.040 -2.647 -1.074 -0.007 C7  UK0 19 
UK0 C8  C20 C 0 1 N N N 145.192 135.312 138.395 -3.808 -1.164 -0.898 C8  UK0 20 
UK0 O03 O1  O 0 1 Y N N 148.798 130.115 133.089 5.205  -1.893 -0.219 O03 UK0 21 
UK0 O1  O2  O 0 1 N N N 144.157 134.633 138.576 -4.221 -0.077 -1.579 O1  UK0 22 
UK0 O2  O3  O 0 1 N N N 145.114 136.562 138.524 -4.397 -2.220 -1.024 O2  UK0 23 
UK0 H1  H1  H 0 1 N N N 150.619 134.958 136.263 0.210  1.393  2.837  H1  UK0 24 
UK0 H2  H2  H 0 1 N N N 150.379 133.493 135.253 0.867  2.833  2.024  H2  UK0 25 
UK0 H3  H3  H 0 1 N N N 150.961 135.017 134.501 -0.876 2.482  1.941  H3  UK0 26 
UK0 H4  H4  H 0 1 N N N 148.991 136.917 133.964 0.621  1.598  -1.404 H4  UK0 27 
UK0 H5  H5  H 0 1 N N N 147.879 137.395 137.525 -1.612 0.573  -1.884 H5  UK0 28 
UK0 H6  H6  H 0 1 N N N 146.190 136.874 137.202 -3.089 1.367  -1.281 H6  UK0 29 
UK0 H7  H7  H 0 1 N N N 147.351 138.119 135.314 -1.712 2.996  -0.017 H7  UK0 30 
UK0 H8  H8  H 0 1 N N N 146.647 136.524 134.881 -1.337 3.022  -1.743 H8  UK0 31 
UK0 H9  H9  H 0 1 N N N 148.087 135.334 133.013 2.478  1.601  0.839  H9  UK0 32 
UK0 H10 H10 H 0 1 N N N 147.619 133.763 133.748 1.964  0.046  1.536  H10 UK0 33 
UK0 H11 H11 H 0 1 N N N 149.799 138.196 135.912 1.985  3.201  -0.062 H11 UK0 34 
UK0 H12 H12 H 0 1 N N N 149.629 136.735 136.942 0.919  4.019  -1.228 H12 UK0 35 
UK0 H13 H13 H 0 1 N N N 150.832 136.759 135.609 0.484  3.978  0.498  H13 UK0 36 
UK0 H14 H14 H 0 1 N N N 150.516 133.920 133.522 1.423  -0.758 -0.782 H14 UK0 37 
UK0 H15 H15 H 0 1 N N N 149.763 134.286 131.933 2.083  0.764  -1.426 H15 UK0 38 
UK0 H16 H16 H 0 1 N N N 146.938 134.329 135.500 -0.117 -0.645 -0.185 H16 UK0 39 
UK0 H17 H17 H 0 1 N N N 149.698 131.988 130.511 4.826  1.123  -1.300 H17 UK0 40 
UK0 H18 H18 H 0 1 N N N 148.795 131.577 134.693 3.188  -2.518 0.237  H18 UK0 41 
UK0 H19 H19 H 0 1 N N N 149.061 129.469 131.035 6.780  -0.572 -0.881 H19 UK0 42 
UK0 H20 H20 H 0 1 N N N 148.650 135.907 139.077 -2.665 0.416  2.253  H20 UK0 43 
UK0 H21 H21 H 0 1 N N N 149.079 134.268 138.481 -2.415 1.982  1.444  H21 UK0 44 
UK0 H22 H22 H 0 1 N N N 149.701 135.724 137.633 -3.839 0.992  1.045  H22 UK0 45 
UK0 H23 H23 H 0 1 N N N 148.510 132.392 135.573 0.503  -0.953 2.250  H23 UK0 46 
UK0 H24 H24 H 0 1 N N N 149.229 133.069 137.074 -1.126 -0.416 2.678  H24 UK0 47 
UK0 H25 H25 H 0 1 N N N 146.476 131.889 136.613 -0.251 -2.818 1.069  H25 UK0 48 
UK0 H26 H26 H 0 1 N N N 147.692 131.496 137.875 -1.368 -2.745 2.447  H26 UK0 49 
UK0 H27 H27 H 0 1 N N N 146.084 132.756 139.080 -2.741 -3.091 0.372  H27 UK0 50 
UK0 H30 H30 H 0 1 N N N 143.434 135.209 138.796 -4.990 -0.185 -2.154 H30 UK0 51 
# 
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 
UK0 C21 C23 DOUB Y N 1  
UK0 C21 C20 SING Y N 2  
UK0 C23 O03 SING Y N 3  
UK0 C20 C18 SING N N 4  
UK0 C20 C22 DOUB Y N 5  
UK0 C18 C11 SING N N 6  
UK0 O03 C22 SING Y N 7  
UK0 C11 C04 SING N N 8  
UK0 C07 C04 SING N N 9  
UK0 C07 C09 SING N N 10 
UK0 C07 C1  SING N N 11 
UK0 C04 C13 SING N N 12 
UK0 C04 C2  SING N N 13 
UK0 C09 C08 SING N N 14 
UK0 C2  C4  SING N N 15 
UK0 C2  C06 SING N N 16 
UK0 C4  C5  SING N N 17 
UK0 C08 C06 SING N N 18 
UK0 C06 C7  SING N N 19 
UK0 C06 C3  SING N N 20 
UK0 C5  C6  SING N N 21 
UK0 C7  C6  DOUB N N 22 
UK0 C7  C8  SING N N 23 
UK0 C8  O2  DOUB N N 24 
UK0 C8  O1  SING N N 25 
UK0 C13 H1  SING N N 26 
UK0 C13 H2  SING N N 27 
UK0 C13 H3  SING N N 28 
UK0 C07 H4  SING N N 29 
UK0 C08 H5  SING N N 30 
UK0 C08 H6  SING N N 31 
UK0 C09 H7  SING N N 32 
UK0 C09 H8  SING N N 33 
UK0 C11 H9  SING N N 34 
UK0 C11 H10 SING N N 35 
UK0 C1  H11 SING N N 36 
UK0 C1  H12 SING N N 37 
UK0 C1  H13 SING N N 38 
UK0 C18 H14 SING N N 39 
UK0 C18 H15 SING N N 40 
UK0 C2  H16 SING N N 41 
UK0 C21 H17 SING N N 42 
UK0 C22 H18 SING N N 43 
UK0 C23 H19 SING N N 44 
UK0 C3  H20 SING N N 45 
UK0 C3  H21 SING N N 46 
UK0 C3  H22 SING N N 47 
UK0 C4  H23 SING N N 48 
UK0 C4  H24 SING N N 49 
UK0 C5  H25 SING N N 50 
UK0 C5  H26 SING N N 51 
UK0 C6  H27 SING N N 52 
UK0 O1  H30 SING N N 53 
# 
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 
UK0 InChI            InChI                1.06  "InChI=1S/C20H28O3/c1-14-7-10-20(3)16(18(21)22)5-4-6-17(20)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22)/t14-,17-,19+,20+/m1/s1" 
UK0 InChIKey         InChI                1.06  HHWOKJDCJVESIF-JBCDFXQESA-N                                                                                                                                   
UK0 SMILES_CANONICAL CACTVS               3.385 "C[C@@H]1CC[C@]2(C)[C@H](CCC=C2C(O)=O)[C@@]1(C)CCc3cocc3"                                                                                                     
UK0 SMILES           CACTVS               3.385 "C[CH]1CC[C]2(C)[CH](CCC=C2C(O)=O)[C]1(C)CCc3cocc3"                                                                                                           
UK0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCc3ccoc3)CCC=C2C(=O)O)C"                                                                                                   
UK0 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CCC2(C(C1(C)CCc3ccoc3)CCC=C2C(=O)O)C"                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           UK0 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(4~{a}~{R},5~{S},6~{R},8~{a}~{R})-5-[2-(furan-3-yl)ethyl]-5,6,8~{a}-trimethyl-3,4,4~{a},6,7,8-hexahydronaphthalene-1-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UK0 "Create component" 2023-06-07 PDBJ 
UK0 "Initial release"  2023-06-14 RCSB 
# 
