data_YK6
# 
_chem_comp.id                                    YK6 
_chem_comp.name                                  "diepoxidized farnesyl acetate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H28 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "[(~{E})-5-[(2~{S},3~{S})-3-[2-[(2~{R})-3,3-dimethyloxiran-2-yl]ethyl]-3-methyl-oxiran-2-yl]-3-methyl-pent-2-enyl] ethanoate" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-05 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        296.402 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YK6 
_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        8XAH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
YK6 C01 C1  C 0 1 N N N N N N 39.623 -2.719 51.129 8.219  1.922  0.704  C01 YK6 1  
YK6 C02 C2  C 0 1 N N N N N N 40.049 -3.826 50.184 7.227  1.123  -0.102 C02 YK6 2  
YK6 C04 C3  C 0 1 N N N N N N 38.666 -5.034 48.683 5.070  0.186  -0.485 C04 YK6 3  
YK6 C05 C4  C 0 1 N N N N N N 37.974 -3.857 48.047 3.714  0.120  0.170  C05 YK6 4  
YK6 C06 C5  C 0 1 N N N N N N 36.853 -3.887 47.308 3.069  -1.018 0.228  C06 YK6 5  
YK6 C07 C6  C 0 1 N N N N N N 36.291 -2.597 46.750 1.775  -1.112 0.993  C07 YK6 6  
YK6 C08 C7  C 0 1 N N N N N N 36.316 -1.485 47.810 0.599  -0.914 0.034  C08 YK6 7  
YK6 C09 C8  C 0 1 N N S N N N 37.075 -0.248 47.344 -0.715 -1.010 0.811  C09 YK6 8  
YK6 C10 C9  C 0 1 N N S N N N 37.683 0.663  48.277 -2.017 -0.783 0.040  C10 YK6 9  
YK6 C11 C10 C 0 1 N N N N N N 37.930 2.099  47.819 -3.175 -0.110 0.779  C11 YK6 10 
YK6 C12 C11 C 0 1 N N N N N N 36.667 2.828  47.325 -4.373 0.022  -0.163 C12 YK6 11 
YK6 C13 C12 C 0 1 N N R N N N 36.517 4.228  47.915 -5.531 0.696  0.576  C13 YK6 12 
YK6 C14 C13 C 0 1 N N N N N N 35.624 5.223  47.375 -6.860 0.846  -0.168 C14 YK6 13 
YK6 C15 C14 C 0 1 N N N N N N 35.225 6.399  48.252 -8.150 0.750  0.650  C15 YK6 14 
YK6 C17 C15 C 0 1 N N N N N N 36.079 -5.145 46.987 3.622  -2.234 -0.470 C17 YK6 15 
YK6 C18 C16 C 0 1 N N N N N N 37.803 0.379  49.765 -1.916 -0.476 -1.456 C18 YK6 16 
YK6 C19 C17 C 0 1 N N N N N N 34.845 5.064  46.080 -6.941 0.311  -1.599 C19 YK6 17 
YK6 O03 O1  O 0 1 N N N N N N 39.020 -4.704 50.009 5.971  0.967  0.343  O03 YK6 18 
YK6 O16 O2  O 0 1 N N N N N N 41.139 -3.904 49.662 7.564  0.622  -1.149 O16 YK6 19 
YK6 O20 O3  O 0 1 N N N N N N 37.209 5.172  47.133 -5.993 1.956  0.083  O20 YK6 20 
YK6 O21 O4  O 0 1 N N N N N N 38.472 -0.419 47.396 -1.606 -2.078 0.483  O21 YK6 21 
YK6 H1  H1  H 0 1 N N N N N N 40.453 -2.009 51.261 7.737  2.292  1.609  H1  YK6 22 
YK6 H2  H2  H 0 1 N N N N N N 38.754 -2.192 50.708 9.062  1.287  0.975  H2  YK6 23 
YK6 H3  H3  H 0 1 N N N N N N 39.353 -3.152 52.103 8.574  2.765  0.111  H3  YK6 24 
YK6 H4  H4  H 0 1 N N N N N N 37.988 -5.900 48.688 5.466  -0.823 -0.601 H4  YK6 25 
YK6 H5  H5  H 0 1 N N N N N N 39.573 -5.281 48.111 4.978  0.655  -1.465 H5  YK6 26 
YK6 H6  H6  H 0 1 N N N N N N 38.426 -2.888 48.201 3.275  1.012  0.591  H6  YK6 27 
YK6 H7  H7  H 0 1 N N N N N N 36.896 -2.285 45.886 1.700  -2.094 1.462  H7  YK6 28 
YK6 H8  H8  H 0 1 N N N N N N 35.252 -2.766 46.429 1.750  -0.340 1.762  H8  YK6 29 
YK6 H9  H9  H 0 1 N N N N N N 35.280 -1.196 48.042 0.674  0.067  -0.435 H9  YK6 30 
YK6 H10 H10 H 0 1 N N N N N N 36.800 -1.874 48.718 0.624  -1.687 -0.735 H10 YK6 31 
YK6 H11 H11 H 0 1 N N N N N N 36.674 0.207  46.426 -0.675 -0.682 1.849  H11 YK6 32 
YK6 H12 H12 H 0 1 N N N N N N 38.661 2.078  46.997 -3.456 -0.714 1.641  H12 YK6 33 
YK6 H13 H13 H 0 1 N N N N N N 38.346 2.665  48.666 -2.866 0.880  1.114  H13 YK6 34 
YK6 H14 H14 H 0 1 N N N N N N 36.717 2.913  46.229 -4.093 0.627  -1.026 H14 YK6 35 
YK6 H15 H15 H 0 1 N N N N N N 35.786 2.233  47.607 -4.683 -0.968 -0.498 H15 YK6 36 
YK6 H16 H16 H 0 1 N N N N N N 36.684 4.278  49.001 -5.568 0.527  1.652  H16 YK6 37 
YK6 H17 H17 H 0 1 N N N N N N 35.853 6.413  49.155 -8.157 1.533  1.409  H17 YK6 38 
YK6 H18 H18 H 0 1 N N N N N N 35.365 7.337  47.694 -9.009 0.875  -0.009 H18 YK6 39 
YK6 H19 H19 H 0 1 N N N N N N 34.168 6.299  48.541 -8.202 -0.225 1.134  H19 YK6 40 
YK6 H20 H20 H 0 1 N N N N N N 36.581 -6.011 47.443 4.344  -2.729 0.179  H20 YK6 41 
YK6 H21 H21 H 0 1 N N N N N N 35.058 -5.060 47.388 2.809  -2.922 -0.700 H21 YK6 42 
YK6 H22 H22 H 0 1 N N N N N N 36.034 -5.280 45.896 4.113  -1.930 -1.394 H22 YK6 43 
YK6 H23 H23 H 0 1 N N N N N N 38.303 1.224  50.261 -1.424 -1.305 -1.964 H23 YK6 44 
YK6 H24 H24 H 0 1 N N N N N N 36.799 0.243  50.194 -2.916 -0.340 -1.867 H24 YK6 45 
YK6 H25 H25 H 0 1 N N N N N N 38.394 -0.536 49.917 -1.336 0.435  -1.601 H25 YK6 46 
YK6 H26 H26 H 0 1 N N N N N N 33.767 5.105  46.293 -6.733 -0.759 -1.599 H26 YK6 47 
YK6 H27 H27 H 0 1 N N N N N N 35.113 5.877  45.389 -7.940 0.488  -1.997 H27 YK6 48 
YK6 H28 H28 H 0 1 N N N N N N 35.091 4.095  45.621 -6.207 0.824  -2.220 H28 YK6 49 
# 
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 
YK6 C19 C14 SING N N 1  
YK6 C07 C06 SING N N 2  
YK6 C07 C08 SING N N 3  
YK6 C17 C06 SING N N 4  
YK6 O20 C14 SING N N 5  
YK6 O20 C13 SING N N 6  
YK6 C06 C05 DOUB N E 7  
YK6 C12 C11 SING N N 8  
YK6 C12 C13 SING N N 9  
YK6 C09 O21 SING N N 10 
YK6 C09 C08 SING N N 11 
YK6 C09 C10 SING N N 12 
YK6 C14 C13 SING N N 13 
YK6 C14 C15 SING N N 14 
YK6 O21 C10 SING N N 15 
YK6 C11 C10 SING N N 16 
YK6 C05 C04 SING N N 17 
YK6 C10 C18 SING N N 18 
YK6 C04 O03 SING N N 19 
YK6 O16 C02 DOUB N N 20 
YK6 O03 C02 SING N N 21 
YK6 C02 C01 SING N N 22 
YK6 C01 H1  SING N N 23 
YK6 C01 H2  SING N N 24 
YK6 C01 H3  SING N N 25 
YK6 C04 H4  SING N N 26 
YK6 C04 H5  SING N N 27 
YK6 C05 H6  SING N N 28 
YK6 C07 H7  SING N N 29 
YK6 C07 H8  SING N N 30 
YK6 C08 H9  SING N N 31 
YK6 C08 H10 SING N N 32 
YK6 C09 H11 SING N N 33 
YK6 C11 H12 SING N N 34 
YK6 C11 H13 SING N N 35 
YK6 C12 H14 SING N N 36 
YK6 C12 H15 SING N N 37 
YK6 C13 H16 SING N N 38 
YK6 C15 H17 SING N N 39 
YK6 C15 H18 SING N N 40 
YK6 C15 H19 SING N N 41 
YK6 C17 H20 SING N N 42 
YK6 C17 H21 SING N N 43 
YK6 C17 H22 SING N N 44 
YK6 C18 H23 SING N N 45 
YK6 C18 H24 SING N N 46 
YK6 C18 H25 SING N N 47 
YK6 C19 H26 SING N N 48 
YK6 C19 H27 SING N N 49 
YK6 C19 H28 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 
YK6 InChI            InChI                1.06  "InChI=1S/C17H28O4/c1-12(9-11-19-13(2)18)6-7-15-17(5,21-15)10-8-14-16(3,4)20-14/h9,14-15H,6-8,10-11H2,1-5H3/b12-9+/t14-,15+,17+/m1/s1" 
YK6 InChIKey         InChI                1.06  JCUWUSJETGUZTN-XAYFXWAJSA-N                                                                                                            
YK6 SMILES_CANONICAL CACTVS               3.385 "CC(=O)OC/C=C(C)/CC[C@@H]1O[C@@]1(C)CC[C@H]2OC2(C)C"                                                                                   
YK6 SMILES           CACTVS               3.385 "CC(=O)OCC=C(C)CC[CH]1O[C]1(C)CC[CH]2OC2(C)C"                                                                                          
YK6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C/C(=C\COC(=O)C)/CC[C@H]1[C@](O1)(C)CC[C@@H]2C(O2)(C)C"                                                                               
YK6 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=CCOC(=O)C)CCC1C(O1)(C)CCC2C(O2)(C)C"                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           YK6 
_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        "[(~{E})-5-[(2~{S},3~{S})-3-[2-[(2~{R})-3,3-dimethyloxiran-2-yl]ethyl]-3-methyl-oxiran-2-yl]-3-methyl-pent-2-enyl] ethanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YK6 "Create component" 2023-12-05 PDBJ 
YK6 "Initial release"  2025-04-16 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      YK6 
_pdbx_chem_comp_synonyms.name         "[(~{E})-5-[(2~{S},3~{S})-3-[2-[(2~{R})-3,3-dimethyloxiran-2-yl]ethyl]-3-methyl-oxiran-2-yl]-3-methyl-pent-2-enyl] ethanoate" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
