data_A1D9Z
# 
_chem_comp.id                                    A1D9Z 
_chem_comp.name                                  "(2~{R},3~{R})-4-oxidanyl-3-propyl-2-[(3~{E},6~{S},7~{S},9~{E})-3,7,9-trimethyl-6,11-bis(oxidanyl)-2-oxidanylidene-undeca-3,9-dienyl]-2,3-dihydropyran-6-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H34 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-17 
_chem_comp.pdbx_modified_date                    2025-07-11 
_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                        394.502 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D9Z 
_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        9IQK 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D9Z C11  C1  C 0 1 N N R N N N 3.469 -19.421 -14.090 3.978  0.715  -0.362 C11  A1D9Z 1  
A1D9Z C12  C2  C 0 1 N N N N N N 4.800 -19.659 -13.371 2.693  0.002  -0.789 C12  A1D9Z 2  
A1D9Z C13  C3  C 0 1 N N N N N N 4.934 -18.887 -12.078 1.509  0.893  -0.515 C13  A1D9Z 3  
A1D9Z C15  C4  C 0 1 N N N N N N 5.912 -19.291 -11.052 0.159  0.435  -0.839 C15  A1D9Z 4  
A1D9Z C16  C5  C 0 1 N N N N N N 6.475 -20.528 -11.058 -0.890 1.224  -0.596 C16  A1D9Z 5  
A1D9Z C17  C6  C 0 1 N N N N N N 7.491 -20.983 -10.028 -2.271 0.791  -1.014 C17  A1D9Z 6  
A1D9Z C18  C7  C 0 1 N N N N N N 6.254 -18.273 -9.998  -0.049 -0.929 -1.446 C18  A1D9Z 7  
A1D9Z C19  C8  C 0 1 N N S N N N 7.205 -22.395 -9.516  -3.210 0.842  0.193  C19  A1D9Z 8  
A1D9Z C2   C9  C 0 1 N N N N N N 4.321 -17.889 -15.742 3.998  -0.222 1.808  C2   A1D9Z 9  
A1D9Z C20  C10 C 0 1 N N S N N N 5.878 -22.501 -8.758  -4.637 0.524  -0.256 C20  A1D9Z 10 
A1D9Z C22  C11 C 0 1 N N N N N N 5.668 -23.913 -8.217  -4.703 -0.919 -0.759 C22  A1D9Z 11 
A1D9Z C23  C12 C 0 1 N N N N N N 5.850 -21.455 -7.651  -5.594 0.697  0.925  C23  A1D9Z 12 
A1D9Z C24  C13 C 0 1 N N N N N N 4.873 -21.768 -6.543  -7.013 0.503  0.455  C24  A1D9Z 13 
A1D9Z C25  C14 C 0 1 N N N N N N 3.411 -21.484 -6.748  -7.772 1.659  -0.143 C25  A1D9Z 14 
A1D9Z C26  C15 C 0 1 N N N N N N 5.360 -22.269 -5.394  -7.585 -0.670 0.566  C26  A1D9Z 15 
A1D9Z C27  C16 C 0 1 N N N N N N 4.486 -22.603 -4.210  -9.004 -0.863 0.096  C27  A1D9Z 16 
A1D9Z C3   C17 C 0 1 N N N N N N 4.839 -19.035 -16.515 4.605  -1.397 1.305  C3   A1D9Z 17 
A1D9Z C4   C18 C 0 1 N N N N N N 4.315 -20.265 -16.284 5.185  -1.399 0.083  C4   A1D9Z 18 
A1D9Z C5   C19 C 0 1 N N R N N N 3.319 -20.490 -15.178 5.192  -0.138 -0.745 C5   A1D9Z 19 
A1D9Z C6   C20 C 0 1 N N N N N N 1.897 -20.579 -15.727 6.477  0.647  -0.473 C6   A1D9Z 20 
A1D9Z C7   C21 C 0 1 N N N N N N 1.077 -21.601 -14.943 7.681  -0.162 -0.959 C7   A1D9Z 21 
A1D9Z C8   C22 C 0 1 N N N N N N 1.367 -23.016 -15.403 8.966  0.623  -0.686 C8   A1D9Z 22 
A1D9Z O1   O1  O 0 1 N N N N N N 3.384 -18.113 -14.660 3.975  0.901  1.058  O1   A1D9Z 23 
A1D9Z O10  O2  O 0 1 N N N N N N 4.679 -21.312 -17.020 5.756  -2.524 -0.391 O10  A1D9Z 24 
A1D9Z O14  O3  O 0 1 N N N N N N 4.251 -17.883 -11.900 1.676  1.991  -0.026 O14  A1D9Z 25 
A1D9Z O21  O4  O 0 1 N N N N N N 7.213 -23.304 -10.625 -2.790 -0.119 1.163  O21  A1D9Z 26 
A1D9Z O28  O5  O 0 1 N N N N N N 5.230 -22.342 -3.014  -9.096 -2.077 -0.654 O28  A1D9Z 27 
A1D9Z O9   O6  O 0 1 N N N N N N 4.613 -16.743 -16.005 3.497  -0.223 2.917  O9   A1D9Z 28 
A1D9Z H11  H1  H 0 1 N N N N N N 2.656 -19.558 -13.361 4.041  1.684  -0.858 H11  A1D9Z 29 
A1D9Z H122 H2  H 0 0 N N N N N N 4.887 -20.732 -13.146 2.740  -0.223 -1.855 H122 A1D9Z 30 
A1D9Z H121 H3  H 0 0 N N N N N N 5.617 -19.358 -14.043 2.588  -0.925 -0.226 H121 A1D9Z 31 
A1D9Z H16  H4  H 0 1 N N N N N N 6.185 -21.221 -11.834 -0.748 2.172  -0.099 H16  A1D9Z 32 
A1D9Z H171 H5  H 0 0 N N N N N N 8.491 -20.969 -10.487 -2.642 1.460  -1.791 H171 A1D9Z 33 
A1D9Z H172 H6  H 0 0 N N N N N N 7.468 -20.287 -9.177  -2.232 -0.227 -1.401 H172 A1D9Z 34 
A1D9Z H182 H7  H 0 0 N N N N N N 6.989 -18.700 -9.300  -0.278 -1.646 -0.658 H182 A1D9Z 35 
A1D9Z H183 H8  H 0 0 N N N N N N 6.679 -17.378 -10.477 -0.877 -0.889 -2.153 H183 A1D9Z 36 
A1D9Z H181 H9  H 0 0 N N N N N N 5.343 -17.996 -9.447  0.858  -1.237 -1.965 H181 A1D9Z 37 
A1D9Z H19  H10 H 0 1 N N N N N N 8.012 -22.670 -8.821  -3.181 1.839  0.633  H19  A1D9Z 38 
A1D9Z H20  H11 H 0 1 N N N N N N 5.063 -22.278 -9.462  -4.925 1.202  -1.059 H20  A1D9Z 39 
A1D9Z H222 H12 H 0 0 N N N N N N 4.710 -23.961 -7.678  -5.720 -1.146 -1.079 H222 A1D9Z 40 
A1D9Z H223 H13 H 0 0 N N N N N N 5.655 -24.628 -9.053  -4.022 -1.043 -1.601 H223 A1D9Z 41 
A1D9Z H221 H14 H 0 0 N N N N N N 6.488 -24.168 -7.530  -4.415 -1.598 0.044  H221 A1D9Z 42 
A1D9Z H231 H15 H 0 0 N N N N N N 6.858 -21.384 -7.215  -5.362 -0.042 1.692  H231 A1D9Z 43 
A1D9Z H232 H16 H 0 0 N N N N N N 5.573 -20.487 -8.095  -5.482 1.699  1.340  H232 A1D9Z 44 
A1D9Z H253 H17 H 0 0 N N N N N N 2.851 -21.771 -5.846  -7.611 1.681  -1.221 H253 A1D9Z 45 
A1D9Z H251 H18 H 0 0 N N N N N N 3.270 -20.410 -6.941  -8.836 1.540  0.062  H251 A1D9Z 46 
A1D9Z H252 H19 H 0 0 N N N N N N 3.042 -22.062 -7.608  -7.419 2.592  0.296  H252 A1D9Z 47 
A1D9Z H26  H20 H 0 1 N N N N N N 6.423 -22.440 -5.315  -7.041 -1.498 0.995  H26  A1D9Z 48 
A1D9Z H272 H21 H 0 0 N N N N N N 3.580 -21.979 -4.228  -9.668 -0.917 0.958  H272 A1D9Z 49 
A1D9Z H271 H22 H 0 0 N N N N N N 4.200 -23.665 -4.246  -9.295 -0.024 -0.536 H271 A1D9Z 50 
A1D9Z H3   H23 H 0 1 N N N N N N 5.619 -18.897 -17.249 4.604  -2.299 1.900  H3   A1D9Z 51 
A1D9Z H5   H24 H 0 1 N N N N N N 3.552 -21.460 -14.715 5.138  -0.396 -1.803 H5   A1D9Z 52 
A1D9Z H61  H25 H 0 1 N N N N N N 1.417 -19.593 -15.646 6.440  1.598  -1.003 H61  A1D9Z 53 
A1D9Z H62  H26 H 0 1 N N N N N N 1.937 -20.882 -16.784 6.570  0.830  0.598  H62  A1D9Z 54 
A1D9Z H71  H27 H 0 1 N N N N N N 1.325 -21.514 -13.875 7.718  -1.114 -0.429 H71  A1D9Z 55 
A1D9Z H72  H28 H 0 1 N N N N N N 0.008 -21.390 -15.090 7.588  -0.346 -2.029 H72  A1D9Z 56 
A1D9Z H82  H29 H 0 1 N N N N N N 0.761 -23.724 -14.818 9.824  0.047  -1.032 H82  A1D9Z 57 
A1D9Z H83  H30 H 0 1 N N N N N N 1.117 -23.113 -16.470 8.930  1.575  -1.216 H83  A1D9Z 58 
A1D9Z H81  H31 H 0 1 N N N N N N 2.434 -23.238 -15.255 9.059  0.807  0.384  H81  A1D9Z 59 
A1D9Z HO10 H32 H 0 0 N N N N N N 4.216 -22.086 -16.721 5.726  -3.305 0.179  HO10 A1D9Z 60 
A1D9Z HO21 H33 H 0 0 N N N N N N 7.036 -24.184 -10.315 -2.791 -1.031 0.840  HO21 A1D9Z 61 
A1D9Z HO28 H34 H 0 0 N N N N N N 4.695 -22.547 -2.256  -9.983 -2.266 -0.988 HO28 A1D9Z 62 
# 
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 
A1D9Z O1  C2   SING N N 1  
A1D9Z C2  C3   SING N N 2  
A1D9Z C3  C4   DOUB N N 3  
A1D9Z C4  C5   SING N N 4  
A1D9Z C6  C5   SING N N 5  
A1D9Z C7  C6   SING N N 6  
A1D9Z C8  C7   SING N N 7  
A1D9Z O9  C2   DOUB N N 8  
A1D9Z O10 C4   SING N N 9  
A1D9Z O1  C11  SING N N 10 
A1D9Z C5  C11  SING N N 11 
A1D9Z C11 C12  SING N N 12 
A1D9Z C12 C13  SING N N 13 
A1D9Z C13 O14  DOUB N N 14 
A1D9Z C15 C13  SING N N 15 
A1D9Z C16 C15  DOUB N E 16 
A1D9Z C17 C16  SING N N 17 
A1D9Z C18 C15  SING N N 18 
A1D9Z C19 C17  SING N N 19 
A1D9Z C20 C19  SING N N 20 
A1D9Z O21 C19  SING N N 21 
A1D9Z C22 C20  SING N N 22 
A1D9Z C23 C20  SING N N 23 
A1D9Z C24 C23  SING N N 24 
A1D9Z C25 C24  SING N N 25 
A1D9Z C26 C24  DOUB N E 26 
A1D9Z C27 C26  SING N N 27 
A1D9Z O28 C27  SING N N 28 
A1D9Z C11 H11  SING N N 29 
A1D9Z C12 H122 SING N N 30 
A1D9Z C12 H121 SING N N 31 
A1D9Z C16 H16  SING N N 32 
A1D9Z C17 H171 SING N N 33 
A1D9Z C17 H172 SING N N 34 
A1D9Z C18 H182 SING N N 35 
A1D9Z C18 H183 SING N N 36 
A1D9Z C18 H181 SING N N 37 
A1D9Z C19 H19  SING N N 38 
A1D9Z C20 H20  SING N N 39 
A1D9Z C22 H222 SING N N 40 
A1D9Z C22 H223 SING N N 41 
A1D9Z C22 H221 SING N N 42 
A1D9Z C23 H231 SING N N 43 
A1D9Z C23 H232 SING N N 44 
A1D9Z C25 H253 SING N N 45 
A1D9Z C25 H251 SING N N 46 
A1D9Z C25 H252 SING N N 47 
A1D9Z C26 H26  SING N N 48 
A1D9Z C27 H272 SING N N 49 
A1D9Z C27 H271 SING N N 50 
A1D9Z C3  H3   SING N N 51 
A1D9Z C5  H5   SING N N 52 
A1D9Z C6  H61  SING N N 53 
A1D9Z C6  H62  SING N N 54 
A1D9Z C7  H71  SING N N 55 
A1D9Z C7  H72  SING N N 56 
A1D9Z C8  H82  SING N N 57 
A1D9Z C8  H83  SING N N 58 
A1D9Z C8  H81  SING N N 59 
A1D9Z O10 HO10 SING N N 60 
A1D9Z O21 HO21 SING N N 61 
A1D9Z O28 HO28 SING N N 62 
# 
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 
A1D9Z InChI            InChI                1.06  "InChI=1S/C22H34O6/c1-5-6-17-20(26)13-22(27)28-21(17)12-19(25)15(3)7-8-18(24)16(4)11-14(2)9-10-23/h7,9,13,16-18,21,23-24,26H,5-6,8,10-12H2,1-4H3/b14-9+,15-7+/t16-,17-,18-,21+/m0/s1" 
A1D9Z InChIKey         InChI                1.06  UCBTXUVTSVSRBB-MHZDCPSDSA-N                                                                                                                                                           
A1D9Z SMILES_CANONICAL CACTVS               3.385 "CCC[C@@H]1[C@@H](CC(=O)/C(C)=C/C[C@H](O)[C@@H](C)C/C(C)=C/CO)OC(=O)C=C1O"                                                                                                            
A1D9Z SMILES           CACTVS               3.385 "CCC[CH]1[CH](CC(=O)C(C)=CC[CH](O)[CH](C)CC(C)=CCO)OC(=O)C=C1O"                                                                                                                       
A1D9Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC[C@@H]1[C@H](OC(=O)C=C1O)CC(=O)/C(=C/C[C@@H]([C@@H](C)C/C(=C/CO)/C)O)/C"                                                                                                          
A1D9Z SMILES           "OpenEye OEToolkits" 2.0.7 "CCCC1C(OC(=O)C=C1O)CC(=O)C(=CCC(C(C)CC(=CCO)C)O)C"                                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1D9Z 
_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        "(2~{R},3~{R})-4-oxidanyl-3-propyl-2-[(3~{E},6~{S},7~{S},9~{E})-3,7,9-trimethyl-6,11-bis(oxidanyl)-2-oxidanylidene-undeca-3,9-dienyl]-2,3-dihydropyran-6-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D9Z "Create component" 2024-07-17 PDBC 
A1D9Z "Initial release"  2025-07-16 RCSB 
# 
