data_UK6
# 
_chem_comp.id                                    UK6 
_chem_comp.name                                  sclareol 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H36 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-[(3R)-3-methyl-3-oxidanyl-pent-4-enyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol; (13R)-Labd-14-ene-8,13-diol" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-06 
_chem_comp.pdbx_modified_date                    2024-02-16 
_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                        308.499 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UK6 
_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        8CF9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
UK6 C1  C1  C 0 1 N N S N N N 10.447 17.218 24.338 1.214  -0.462 0.051  C1  UK6 1  
UK6 C2  C2  C 0 1 N N N N N N 9.128  16.463 24.557 1.331  -1.825 -0.651 C2  UK6 2  
UK6 C3  C3  C 0 1 N N N N N N 7.966  17.386 24.887 2.640  -2.506 -0.252 C3  UK6 3  
UK6 C4  C4  C 0 1 N N N N N N 8.264  18.158 26.163 3.821  -1.658 -0.713 C4  UK6 4  
UK6 C5  C5  C 0 1 N N N N N N 9.551  18.995 26.118 3.774  -0.264 -0.078 C5  UK6 5  
UK6 C6  C6  C 0 1 N N S N N N 10.716 18.093 25.604 2.425  0.386  -0.305 C6  UK6 6  
UK6 C7  C7  C 0 1 N N N N N N 12.074 18.793 25.505 2.309  1.752  0.367  C7  UK6 7  
UK6 C8  C8  C 0 1 N N N N N N 13.179 17.739 25.473 1.132  2.484  -0.283 C8  UK6 8  
UK6 C9  C9  C 0 1 N N R N N N 13.043 16.733 24.331 -0.165 1.704  -0.143 C9  UK6 9  
UK6 O1  O1  O 0 1 N N N N N N 13.900 15.626 24.670 -1.109 2.277  -1.082 O1  UK6 10 
UK6 C   C10 C 0 1 N N N N N N 10.315 18.023 23.032 1.072  -0.707 1.552  C   UK6 11 
UK6 O   O2  O 0 1 N N N N N N 10.498 11.404 23.435 -3.932 -0.357 1.354  O   UK6 12 
UK6 C10 C11 C 0 1 N N R N N N 11.599 16.161 24.290 -0.054 0.226  -0.464 C10 UK6 13 
UK6 C11 C12 C 0 1 N N N N N N 11.426 15.091 23.189 -1.279 -0.498 0.118  C11 UK6 14 
UK6 C12 C13 C 0 1 N N N N N N 11.186 13.687 23.752 -2.544 -0.013 -0.594 C12 UK6 15 
UK6 C13 C14 C 0 1 N N R N N N 10.837 12.608 22.719 -3.763 -0.733 -0.014 C13 UK6 16 
UK6 C14 C15 C 0 1 N N N N N N 12.033 12.312 21.819 -3.553 -2.246 -0.106 C14 UK6 17 
UK6 C15 C16 C 0 1 N N N N N N 9.651  13.029 21.901 -4.992 -0.348 -0.796 C15 UK6 18 
UK6 C16 C17 C 0 1 N N N N N N 8.409  12.689 22.089 -5.996 0.237  -0.192 C16 UK6 19 
UK6 C17 C18 C 0 1 N N N N N N 13.570 17.316 23.026 -0.757 1.921  1.255  C17 UK6 20 
UK6 C18 C19 C 0 1 N N N N N N 9.874  19.446 27.546 4.850  0.580  -0.804 C18 UK6 21 
UK6 C19 C20 C 0 1 N N N N N N 9.301  20.260 25.288 4.170  -0.339 1.393  C19 UK6 22 
UK6 H1  H1  H 0 1 N N N N N N 8.885  15.907 23.639 0.496  -2.460 -0.359 H1  UK6 23 
UK6 H2  H2  H 0 1 N N N N N N 9.262  15.756 25.389 1.314  -1.671 -1.730 H2  UK6 24 
UK6 H3  H3  H 0 1 N N N N N N 7.816  18.094 24.059 2.682  -2.674 0.819  H3  UK6 25 
UK6 H4  H4  H 0 1 N N N N N N 7.054  16.788 25.027 2.691  -3.482 -0.752 H4  UK6 26 
UK6 H5  H5  H 0 1 N N N N N N 7.420  18.836 26.359 4.755  -2.148 -0.430 H5  UK6 27 
UK6 H6  H6  H 0 1 N N N N N N 8.353  17.436 26.988 3.793  -1.554 -1.800 H6  UK6 28 
UK6 H7  H7  H 0 1 N N N N N N 10.853 17.356 26.409 2.353  0.582  -1.404 H7  UK6 29 
UK6 H8  H8  H 0 1 N N N N N N 12.215 19.448 26.377 2.146  1.662  1.435  H8  UK6 30 
UK6 H9  H9  H 0 1 N N N N N N 12.112 19.394 24.585 3.214  2.339  0.198  H9  UK6 31 
UK6 H10 H10 H 0 1 N N N N N N 13.159 17.187 26.425 1.022  3.465  0.191  H10 UK6 32 
UK6 H11 H11 H 0 1 N N N N N N 14.145 18.254 25.368 1.354  2.640  -1.343 H11 UK6 33 
UK6 H12 H12 H 0 1 N N N N N N 13.604 15.233 25.482 -1.296 3.213  -0.931 H12 UK6 34 
UK6 H13 H13 H 0 1 N N N N N N 9.492  18.746 23.128 1.888  -1.343 1.895  H13 UK6 35 
UK6 H14 H14 H 0 1 N N N N N N 11.254 18.561 22.836 1.106  0.245  2.080  H14 UK6 36 
UK6 H15 H15 H 0 1 N N N N N N 10.105 17.337 22.198 0.119  -1.199 1.751  H15 UK6 37 
UK6 H16 H16 H 0 1 N N N N N N 9.754  11.571 24.001 -4.070 0.590  1.488  H16 UK6 38 
UK6 H17 H17 H 0 1 N N N N N N 11.498 15.605 25.234 -0.084 0.099  -1.558 H17 UK6 39 
UK6 H18 H18 H 0 1 N N N N N N 12.337 15.071 22.573 -1.169 -1.572 -0.027 H18 UK6 40 
UK6 H19 H19 H 0 1 N N N N N N 10.566 15.369 22.562 -1.357 -0.281 1.184  H19 UK6 41 
UK6 H20 H20 H 0 1 N N N N N N 10.356 13.748 24.471 -2.653 1.061  -0.448 H20 UK6 42 
UK6 H21 H21 H 0 1 N N N N N N 12.101 13.371 24.275 -2.466 -0.230 -1.659 H21 UK6 43 
UK6 H22 H22 H 0 1 N N N N N N 12.890 12.006 22.436 -4.422 -2.759 0.307  H22 UK6 44 
UK6 H23 H23 H 0 1 N N N N N N 11.775 11.501 21.122 -3.424 -2.532 -1.149 H23 UK6 45 
UK6 H24 H24 H 0 1 N N N N N N 12.296 13.216 21.250 -2.664 -2.524 0.460  H24 UK6 46 
UK6 H25 H25 H 0 1 N N N N N N 9.850  13.685 21.066 -5.046 -0.556 -1.855 H25 UK6 47 
UK6 H26 H26 H 0 1 N N N N N N 7.641  13.061 21.427 -5.943 0.445  0.866  H26 UK6 48 
UK6 H27 H27 H 0 1 N N N N N N 8.146  12.035 22.907 -6.877 0.513  -0.753 H27 UK6 49 
UK6 H28 H28 H 0 1 N N N N N N 14.594 17.687 23.177 -1.771 1.522  1.286  H28 UK6 50 
UK6 H29 H29 H 0 1 N N N N N N 13.573 16.536 22.251 -0.141 1.409  1.994  H29 UK6 51 
UK6 H30 H30 H 0 1 N N N N N N 12.922 18.146 22.708 -0.780 2.988  1.478  H30 UK6 52 
UK6 H31 H31 H 0 1 N N N N N N 10.061 18.564 28.176 4.617  0.626  -1.868 H31 UK6 53 
UK6 H32 H32 H 0 1 N N N N N N 10.769 20.085 27.535 4.861  1.588  -0.390 H32 UK6 54 
UK6 H33 H33 H 0 1 N N N N N N 9.024  20.014 27.952 5.828  0.119  -0.665 H33 UK6 55 
UK6 H34 H34 H 0 1 N N N N N N 8.466  20.827 25.726 5.220  -0.621 1.472  H34 UK6 56 
UK6 H35 H35 H 0 1 N N N N N N 10.207 20.883 25.288 4.019  0.635  1.859  H35 UK6 57 
UK6 H36 H36 H 0 1 N N N N N N 9.050  19.977 24.255 3.555  -1.083 1.897  H36 UK6 58 
# 
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 
UK6 C14 C13 SING N N 1  
UK6 C15 C16 DOUB N N 2  
UK6 C15 C13 SING N N 3  
UK6 C13 O   SING N N 4  
UK6 C13 C12 SING N N 5  
UK6 C17 C9  SING N N 6  
UK6 C   C1  SING N N 7  
UK6 C11 C12 SING N N 8  
UK6 C11 C10 SING N N 9  
UK6 C10 C9  SING N N 10 
UK6 C10 C1  SING N N 11 
UK6 C9  O1  SING N N 12 
UK6 C9  C8  SING N N 13 
UK6 C1  C2  SING N N 14 
UK6 C1  C6  SING N N 15 
UK6 C2  C3  SING N N 16 
UK6 C3  C4  SING N N 17 
UK6 C19 C5  SING N N 18 
UK6 C8  C7  SING N N 19 
UK6 C7  C6  SING N N 20 
UK6 C6  C5  SING N N 21 
UK6 C5  C4  SING N N 22 
UK6 C5  C18 SING N N 23 
UK6 C2  H1  SING N N 24 
UK6 C2  H2  SING N N 25 
UK6 C3  H3  SING N N 26 
UK6 C3  H4  SING N N 27 
UK6 C4  H5  SING N N 28 
UK6 C4  H6  SING N N 29 
UK6 C6  H7  SING N N 30 
UK6 C7  H8  SING N N 31 
UK6 C7  H9  SING N N 32 
UK6 C8  H10 SING N N 33 
UK6 C8  H11 SING N N 34 
UK6 O1  H12 SING N N 35 
UK6 C   H13 SING N N 36 
UK6 C   H14 SING N N 37 
UK6 C   H15 SING N N 38 
UK6 O   H16 SING N N 39 
UK6 C10 H17 SING N N 40 
UK6 C11 H18 SING N N 41 
UK6 C11 H19 SING N N 42 
UK6 C12 H20 SING N N 43 
UK6 C12 H21 SING N N 44 
UK6 C14 H22 SING N N 45 
UK6 C14 H23 SING N N 46 
UK6 C14 H24 SING N N 47 
UK6 C15 H25 SING N N 48 
UK6 C16 H26 SING N N 49 
UK6 C16 H27 SING N N 50 
UK6 C17 H28 SING N N 51 
UK6 C17 H29 SING N N 52 
UK6 C17 H30 SING N N 53 
UK6 C18 H31 SING N N 54 
UK6 C18 H32 SING N N 55 
UK6 C18 H33 SING N N 56 
UK6 C19 H34 SING N N 57 
UK6 C19 H35 SING N N 58 
UK6 C19 H36 SING N N 59 
# 
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 
UK6 InChI            InChI                1.06  "InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1" 
UK6 InChIKey         InChI                1.06  XVULBTBTFGYVRC-HHUCQEJWSA-N                                                                                                                   
UK6 SMILES_CANONICAL CACTVS               3.385 "CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O)C=C"                                                                                
UK6 SMILES           CACTVS               3.385 "CC1(C)CCC[C]2(C)[CH]1CC[C](C)(O)[CH]2CC[C](C)(O)C=C"                                                                                         
UK6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC[C@](C)(C=C)O)(C)O)(C)C"                                                                                 
UK6 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(CCCC2(C1CCC(C2CCC(C)(C=C)O)(C)O)C)C"                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           UK6 
_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        "(1~{R},2~{R},4~{a}~{S},8~{a}~{S})-2,5,5,8~{a}-tetramethyl-1-[(3~{R})-3-methyl-3-oxidanyl-pent-4-enyl]-3,4,4~{a},6,7,8-hexahydro-1~{H}-naphthalen-2-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UK6 "Create component" 2023-02-06 PDBE 
UK6 "Initial release"  2024-02-21 RCSB 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 UK6 "(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-[(3R)-3-methyl-3-oxidanyl-pent-4-enyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol" PDB     ? 
2 UK6 "(13R)-Labd-14-ene-8,13-diol"                                                                                             PUBCHEM ? 
# 
