data_A1JKW
# 
_chem_comp.id                                    A1JKW 
_chem_comp.name                                  "3-[[3-ethanoyl-5-(3-methylbut-2-enyl)-2,4,6-tris(oxidanyl)phenyl]methyl]-6-ethyl-5-methyl-4-oxidanyl-pyran-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H26 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-18 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        402.438 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JKW 
_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        9S1I 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1JKW C1  C1  C 0 1 N N N N N N -34.940 22.120 21.132 6.679  -1.649 -0.869 C1  A1JKW 1  
A1JKW C10 C2  C 0 1 N N N N N N -24.993 21.084 21.482 -3.154 -1.615 -0.743 C10 A1JKW 2  
A1JKW C11 C3  C 0 1 N N N N N N -23.928 22.157 21.474 -4.234 -1.850 0.281  C11 A1JKW 3  
A1JKW C12 C4  C 0 1 N N N N N N -23.632 23.001 20.496 -5.494 -1.798 -0.073 C12 A1JKW 4  
A1JKW C13 C5  C 0 1 N N N N N N -24.292 22.955 19.154 -6.575 -1.852 0.976  C13 A1JKW 5  
A1JKW C14 C6  C 0 1 N N N N N N -22.627 24.099 20.658 -5.863 -1.683 -1.530 C14 A1JKW 6  
A1JKW C15 C7  C 0 1 Y N N N N N -25.506 20.686 23.946 -2.450 0.777  -0.544 C15 A1JKW 7  
A1JKW C16 C8  C 0 1 Y N N N N N -26.333 20.855 25.078 -1.568 1.769  -0.076 C16 A1JKW 8  
A1JKW C17 C9  C 0 1 N N N N N N -25.922 20.235 26.355 -1.815 3.177  -0.383 C17 A1JKW 9  
A1JKW C18 C10 C 0 1 N N N N N N -26.739 20.335 27.602 -1.151 3.815  -1.576 C18 A1JKW 10 
A1JKW C19 C11 C 0 1 Y N N N N N -27.488 21.647 24.952 -0.447 1.397  0.690  C19 A1JKW 11 
A1JKW C2  C12 C 0 1 N N N N N N -34.137 20.950 21.666 5.536  -1.010 -1.660 C2  A1JKW 12 
A1JKW C20 C13 C 0 1 N N N N N N -31.294 21.862 24.084 3.052  0.561  0.704  C20 A1JKW 13 
A1JKW C21 C14 C 0 1 N N N N N N -32.558 21.336 23.643 4.165  0.371  -0.146 C21 A1JKW 14 
A1JKW C22 C15 C 0 1 N N N N N N -33.479 20.711 24.662 5.146  1.493  -0.369 C22 A1JKW 15 
A1JKW C3  C16 C 0 1 N N N N N N -32.868 21.415 22.316 4.346  -0.816 -0.755 C3  A1JKW 16 
A1JKW C4  C17 C 0 1 N N N N N N -30.808 22.532 21.773 2.416  -1.701 0.231  C4  A1JKW 17 
A1JKW C5  C18 C 0 1 N N N N N N -30.423 22.459 23.164 2.174  -0.491 0.893  C5  A1JKW 18 
A1JKW C6  C19 C 0 1 N N N N N N -29.109 23.049 23.611 0.977  -0.337 1.795  C6  A1JKW 19 
A1JKW C7  C20 C 0 1 Y N N N N N -27.870 22.179 23.718 -0.222 0.064  0.975  C7  A1JKW 20 
A1JKW C8  C21 C 0 1 Y N N N N N -27.032 21.998 22.618 -1.099 -0.908 0.509  C8  A1JKW 21 
A1JKW C9  C22 C 0 1 Y N N N N N -25.859 21.239 22.712 -2.211 -0.551 -0.243 C9  A1JKW 22 
A1JKW O1  O1  O 0 1 N N N N N N -32.019 22.007 21.416 3.487  -1.829 -0.571 O1  A1JKW 23 
A1JKW O2  O2  O 0 1 N N N N N N -30.162 22.989 20.856 1.654  -2.641 0.383  O2  A1JKW 24 
A1JKW O3  O3  O 0 1 N N N N N N -27.364 22.524 21.436 -0.873 -2.214 0.799  O3  A1JKW 25 
A1JKW O4  O4  O 0 1 N N N N N N -24.371 19.960 24.082 -3.533 1.123  -1.282 O4  A1JKW 26 
A1JKW O5  O5  O 0 1 N N N N N N -24.892 19.579 26.382 -2.554 3.831  0.322  O5  A1JKW 27 
A1JKW O6  O6  O 0 1 N N N N N N -28.292 21.836 26.028 0.410  2.344  1.146  O6  A1JKW 28 
A1JKW O7  O7  O 0 1 N N N N N N -31.040 21.793 25.395 2.852  1.747  1.325  O7  A1JKW 29 
A1JKW H3  H1  H 0 1 N N N N N N -35.863 21.748 20.662 7.539  -1.789 -1.524 H3  A1JKW 30 
A1JKW H1  H2  H 0 1 N N N N N N -35.197 22.796 21.960 6.955  -0.998 -0.040 H1  A1JKW 31 
A1JKW H2  H3  H 0 1 N N N N N N -34.343 22.665 20.386 6.356  -2.615 -0.481 H2  A1JKW 32 
A1JKW H10 H4  H 0 1 N N N N N N -25.616 21.180 20.581 -2.602 -2.541 -0.908 H10 A1JKW 33 
A1JKW H9  H5  H 0 1 N N N N N N -24.515 20.093 21.493 -3.605 -1.290 -1.680 H9  A1JKW 34 
A1JKW H11 H6  H 0 1 N N N N N N -23.337 22.247 22.374 -3.970 -2.061 1.306  H11 A1JKW 35 
A1JKW H14 H7  H 0 1 N N N N N N -25.010 22.122 19.126 -6.857 -2.890 1.153  H14 A1JKW 36 
A1JKW H12 H8  H 0 1 N N N N N N -24.822 23.902 18.973 -6.205 -1.413 1.902  H12 A1JKW 37 
A1JKW H13 H9  H 0 1 N N N N N N -23.529 22.807 18.375 -7.445 -1.294 0.631  H13 A1JKW 38 
A1JKW H15 H10 H 0 1 N N N N N N -22.196 24.056 21.669 -4.960 -1.731 -2.139 H15 A1JKW 39 
A1JKW H17 H11 H 0 1 N N N N N N -21.827 23.977 19.913 -6.529 -2.503 -1.802 H17 A1JKW 40 
A1JKW H16 H12 H 0 1 N N N N N N -23.120 25.071 20.511 -6.368 -0.733 -1.703 H16 A1JKW 41 
A1JKW H19 H13 H 0 1 N N N N N N -26.253 19.763 28.406 -0.601 3.057  -2.135 H19 A1JKW 42 
A1JKW H20 H14 H 0 1 N N N N N N -26.823 21.390 27.902 -1.910 4.260  -2.219 H20 A1JKW 43 
A1JKW H21 H15 H 0 1 N N N N N N -27.743 19.926 27.416 -0.462 4.589  -1.238 H21 A1JKW 44 
A1JKW H4  H16 H 0 1 N N N N N N -34.742 20.408 22.408 5.858  -0.043 -2.048 H4  A1JKW 45 
A1JKW H5  H17 H 0 1 N N N N N N -33.888 20.276 20.833 5.259  -1.660 -2.490 H5  A1JKW 46 
A1JKW H25 H18 H 0 1 N N N N N N -33.015 20.764 25.658 5.223  2.094  0.537  H25 A1JKW 47 
A1JKW H26 H19 H 0 1 N N N N N N -34.435 21.254 24.674 6.123  1.077  -0.614 H26 A1JKW 48 
A1JKW H24 H20 H 0 1 N N N N N N -33.658 19.659 24.397 4.801  2.119  -1.192 H24 A1JKW 49 
A1JKW H6  H21 H 0 1 N N N N N N -28.868 23.855 22.902 0.775  -1.284 2.295  H6  A1JKW 50 
A1JKW H7  H22 H 0 1 N N N N N N -29.280 23.478 24.609 1.180  0.431  2.541  H7  A1JKW 51 
A1JKW H8  H23 H 0 1 N N N N N N -28.308 22.620 21.385 -0.411 -2.698 0.100  H8  A1JKW 52 
A1JKW H18 H24 H 0 1 N N N N N N -24.300 19.647 24.976 -3.369 1.146  -2.235 H18 A1JKW 53 
A1JKW H22 H25 H 0 1 N N N N N N -27.905 21.421 26.790 0.222  2.645  2.046  H22 A1JKW 54 
A1JKW H23 H26 H 0 1 N N N N N N -31.757 21.351 25.834 3.483  2.435  1.072  H23 A1JKW 55 
# 
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 
A1JKW C13 C12 SING N N 1  
A1JKW C12 C14 SING N N 2  
A1JKW C12 C11 DOUB N N 3  
A1JKW O2  C4  DOUB N N 4  
A1JKW C1  C2  SING N N 5  
A1JKW O1  C4  SING N N 6  
A1JKW O1  C3  SING N N 7  
A1JKW O3  C8  SING N N 8  
A1JKW C11 C10 SING N N 9  
A1JKW C10 C9  SING N N 10 
A1JKW C2  C3  SING N N 11 
A1JKW C4  C5  SING N N 12 
A1JKW C3  C21 DOUB N N 13 
A1JKW C8  C9  DOUB Y N 14 
A1JKW C8  C7  SING Y N 15 
A1JKW C9  C15 SING Y N 16 
A1JKW C5  C6  SING N N 17 
A1JKW C5  C20 DOUB N N 18 
A1JKW C6  C7  SING N N 19 
A1JKW C21 C20 SING N N 20 
A1JKW C21 C22 SING N N 21 
A1JKW C7  C19 DOUB Y N 22 
A1JKW C15 O4  SING N N 23 
A1JKW C15 C16 DOUB Y N 24 
A1JKW C20 O7  SING N N 25 
A1JKW C19 C16 SING Y N 26 
A1JKW C19 O6  SING N N 27 
A1JKW C16 C17 SING N N 28 
A1JKW C17 O5  DOUB N N 29 
A1JKW C17 C18 SING N N 30 
A1JKW C1  H3  SING N N 31 
A1JKW C1  H1  SING N N 32 
A1JKW C1  H2  SING N N 33 
A1JKW C10 H10 SING N N 34 
A1JKW C10 H9  SING N N 35 
A1JKW C11 H11 SING N N 36 
A1JKW C13 H14 SING N N 37 
A1JKW C13 H12 SING N N 38 
A1JKW C13 H13 SING N N 39 
A1JKW C14 H15 SING N N 40 
A1JKW C14 H17 SING N N 41 
A1JKW C14 H16 SING N N 42 
A1JKW C18 H19 SING N N 43 
A1JKW C18 H20 SING N N 44 
A1JKW C18 H21 SING N N 45 
A1JKW C2  H4  SING N N 46 
A1JKW C2  H5  SING N N 47 
A1JKW C22 H25 SING N N 48 
A1JKW C22 H26 SING N N 49 
A1JKW C22 H24 SING N N 50 
A1JKW C6  H6  SING N N 51 
A1JKW C6  H7  SING N N 52 
A1JKW O3  H8  SING N N 53 
A1JKW O4  H18 SING N N 54 
A1JKW O6  H22 SING N N 55 
A1JKW O7  H23 SING N N 56 
# 
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 
A1JKW InChI            InChI                1.06  "InChI=1S/C22H26O7/c1-6-16-11(4)18(24)15(22(28)29-16)9-14-19(25)13(8-7-10(2)3)20(26)17(12(5)23)21(14)27/h7,24-27H,6,8-9H2,1-5H3" 
A1JKW InChIKey         InChI                1.06  ZOIAPLVBZQQHCG-UHFFFAOYSA-N                                                                                                      
A1JKW SMILES_CANONICAL CACTVS               3.385 "CCC1=C(C)C(=C(Cc2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)C(=O)O1)O"                                                                     
A1JKW SMILES           CACTVS               3.385 "CCC1=C(C)C(=C(Cc2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)C(=O)O1)O"                                                                     
A1JKW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC1=C(C(=C(C(=O)O1)Cc2c(c(c(c(c2O)C(=O)C)O)CC=C(C)C)O)O)C"                                                                     
A1JKW SMILES           "OpenEye OEToolkits" 2.0.7 "CCC1=C(C(=C(C(=O)O1)Cc2c(c(c(c(c2O)C(=O)C)O)CC=C(C)C)O)O)C"                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1JKW 
_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        "3-[[3-ethanoyl-5-(3-methylbut-2-enyl)-2,4,6-tris(oxidanyl)phenyl]methyl]-6-ethyl-5-methyl-4-oxidanyl-pyran-2-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 
A1JKW "Create component" 2025-07-18 PDBE 
A1JKW "Initial release"  2025-11-12 RCSB 
# 
