data_A1IK0
# 
_chem_comp.id                                    A1IK0 
_chem_comp.name                                  "(~{Z})-7-[(1~{S},2~{R},3~{R},4~{R})-3-[(~{E},3~{R})-4-(4-iodanylphenoxy)-3-oxidanyl-but-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H29 I O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-14 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        512.378 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IK0 
_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        9GGG 
_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 
A1IK0 C1  C1  C 0 1 N N N N N N 136.687 135.405 197.045 -8.639 4.308  -0.394 C1  A1IK0 1  
A1IK0 C2  C2  C 0 1 N N N N N N 137.723 135.468 195.936 -7.540 3.379  0.054  C2  A1IK0 2  
A1IK0 C3  C3  C 0 1 N N N N N N 138.910 134.541 196.134 -8.091 1.957  0.174  C3  A1IK0 3  
A1IK0 C4  C4  C 0 1 N N N N N N 139.937 134.668 195.018 -6.975 1.014  0.628  C4  A1IK0 4  
A1IK0 C5  C5  C 0 1 N N N N N N 139.402 134.281 193.675 -7.518 -0.387 0.746  C5  A1IK0 5  
A1IK0 C6  C6  C 0 1 N N N N N N 139.366 135.025 192.586 -6.913 -1.377 0.138  C6  A1IK0 6  
A1IK0 C7  C7  C 0 1 N N N N N N 139.758 136.464 192.460 -5.585 -1.148 -0.537 C7  A1IK0 7  
A1IK0 C8  C8  C 0 1 N N R N N N 138.682 137.328 191.811 -4.565 -2.161 -0.014 C8  A1IK0 8  
A1IK0 C9  C9  C 0 1 N N S N N N 137.373 137.416 192.603 -4.951 -3.608 -0.448 C9  A1IK0 9  
A1IK0 C10 C10 C 0 1 N N N N N N 136.272 137.941 191.672 -4.017 -4.547 0.373  C10 A1IK0 10 
A1IK0 C11 C11 C 0 1 N N N N N N 136.655 139.428 191.552 -2.640 -4.340 -0.308 C11 A1IK0 11 
A1IK0 C12 C12 C 0 1 N N R N N N 137.913 139.492 192.421 -2.961 -3.309 -1.431 C12 A1IK0 12 
A1IK0 C13 C13 C 0 1 N N R N N N 139.092 138.806 191.726 -3.188 -1.955 -0.694 C13 A1IK0 13 
A1IK0 O1  O1  O 0 1 N N N N N N 136.443 136.447 197.682 -8.384 5.613  -0.573 O1  A1IK0 14 
A1IK0 O2  O2  O 0 1 N N N N N N 136.130 134.312 197.269 -9.750 3.876  -0.596 O2  A1IK0 15 
A1IK0 C14 C14 C 0 1 N N N N N N 139.400 139.282 190.328 -2.114 -1.721 0.336  C14 A1IK0 16 
A1IK0 C15 C15 C 0 1 N N N N N N 140.355 138.787 189.569 -1.337 -0.670 0.246  C15 A1IK0 17 
A1IK0 C16 C16 C 0 1 N N R N N N 140.729 139.187 188.173 -0.263 -0.436 1.276  C16 A1IK0 18 
A1IK0 C17 C17 C 0 1 N N N N N N 141.928 138.359 187.770 1.090  -0.284 0.577  C17 A1IK0 19 
A1IK0 C18 C18 C 0 1 Y N N N N N 143.915 137.681 188.978 3.357  0.225  1.082  C18 A1IK0 20 
A1IK0 C19 C19 C 0 1 Y N N N N N 144.768 137.923 190.044 4.376  0.553  1.963  C19 A1IK0 21 
A1IK0 C20 C20 C 0 1 Y N N N N N 145.773 137.017 190.351 5.665  0.722  1.495  C20 A1IK0 22 
A1IK0 C21 C21 C 0 1 Y N N N N N 145.921 135.876 189.589 5.939  0.564  0.149  C21 A1IK0 23 
A1IK0 C22 C22 C 0 1 Y N N N N N 145.076 135.627 188.526 4.924  0.237  -0.732 C22 A1IK0 24 
A1IK0 C23 C23 C 0 1 Y N N N N N 144.070 136.532 188.216 3.634  0.067  -0.268 C23 A1IK0 25 
A1IK0 I1  I1  I 0 1 N N N N N N 147.440 134.510 190.049 7.894  0.821  -0.558 I1  A1IK0 26 
A1IK0 O3  O3  O 0 1 N N N N N N 142.946 138.623 188.749 2.089  0.053  1.541  O3  A1IK0 27 
A1IK0 O4  O4  O 0 1 N N N N N N 141.022 140.572 188.110 -0.213 -1.547 2.174  O4  A1IK0 28 
A1IK0 O5  O5  O 0 1 N N N N N N 137.618 138.544 193.462 -4.336 -3.681 -1.776 O5  A1IK0 29 
A1IK0 H1  H1  H 0 1 N N N N N N 138.099 136.500 195.874 -6.731 3.395  -0.677 H1  A1IK0 30 
A1IK0 H2  H2  H 0 1 N N N N N N 137.231 135.200 194.990 -7.161 3.705  1.022  H2  A1IK0 31 
A1IK0 H3  H3  H 0 1 N N N N N N 138.547 133.503 196.164 -8.900 1.941  0.904  H3  A1IK0 32 
A1IK0 H4  H4  H 0 1 N N N N N N 139.395 134.787 197.090 -8.470 1.631  -0.795 H4  A1IK0 33 
A1IK0 H5  H5  H 0 1 N N N N N N 140.792 134.017 195.254 -6.166 1.030  -0.102 H5  A1IK0 34 
A1IK0 H6  H6  H 0 1 N N N N N N 140.274 135.714 194.971 -6.596 1.340  1.597  H6  A1IK0 35 
A1IK0 H7  H7  H 0 1 N N N N N N 139.001 133.282 193.588 -8.405 -0.574 1.332  H7  A1IK0 36 
A1IK0 H8  H8  H 0 1 N N N N N N 139.015 134.542 191.686 -7.366 -2.358 0.122  H8  A1IK0 37 
A1IK0 H9  H9  H 0 1 N N N N N N 140.670 136.525 191.849 -5.700 -1.271 -1.614 H9  A1IK0 38 
A1IK0 H10 H10 H 0 1 N N N N N N 139.963 136.859 193.466 -5.238 -0.138 -0.322 H10 A1IK0 39 
A1IK0 H11 H11 H 0 1 N N N N N N 138.471 136.951 190.799 -4.478 -2.094 1.070  H11 A1IK0 40 
A1IK0 H12 H12 H 0 1 N N N N N N 137.106 136.482 193.119 -6.016 -3.839 -0.407 H12 A1IK0 41 
A1IK0 H13 H13 H 0 1 N N N N N N 135.275 137.818 192.119 -3.982 -4.239 1.418  H13 A1IK0 42 
A1IK0 H14 H14 H 0 1 N N N N N N 136.300 137.439 190.694 -4.341 -5.584 0.288  H14 A1IK0 43 
A1IK0 H15 H15 H 0 1 N N N N N N 136.873 139.704 190.510 -1.918 -3.930 0.398  H15 A1IK0 44 
A1IK0 H16 H16 H 0 1 N N N N N N 135.861 140.080 191.946 -2.276 -5.275 -0.734 H16 A1IK0 45 
A1IK0 H17 H17 H 0 1 N N N N N N 138.147 140.508 192.773 -2.255 -3.288 -2.261 H17 A1IK0 46 
A1IK0 H18 H18 H 0 1 N N N N N N 139.988 138.949 192.348 -3.228 -1.130 -1.406 H18 A1IK0 47 
A1IK0 H19 H19 H 0 1 N N N N N N 135.784 136.268 198.342 -9.120 6.168  -0.865 H19 A1IK0 48 
A1IK0 H20 H20 H 0 1 N N N N N N 138.797 140.082 189.923 -1.984 -2.420 1.149  H20 A1IK0 49 
A1IK0 H21 H21 H 0 1 N N N N N N 140.943 137.994 190.007 -1.467 0.029  -0.567 H21 A1IK0 50 
A1IK0 H22 H22 H 0 1 N N N N N N 139.893 138.948 187.499 -0.487 0.473  1.835  H22 A1IK0 51 
A1IK0 H23 H23 H 0 1 N N N N N N 141.669 137.290 187.768 1.355  -1.223 0.092  H23 A1IK0 52 
A1IK0 H24 H24 H 0 1 N N N N N N 142.276 138.654 186.769 1.026  0.506  -0.171 H24 A1IK0 53 
A1IK0 H25 H25 H 0 1 N N N N N N 144.650 138.818 190.636 4.163  0.678  3.015  H25 A1IK0 54 
A1IK0 H26 H26 H 0 1 N N N N N N 146.436 137.204 191.182 6.459  0.978  2.181  H26 A1IK0 55 
A1IK0 H27 H27 H 0 1 N N N N N N 145.197 134.730 187.937 5.140  0.115  -1.783 H27 A1IK0 56 
A1IK0 H28 H28 H 0 1 N N N N N N 143.409 136.342 187.383 2.842  -0.190 -0.956 H28 A1IK0 57 
A1IK0 H29 H29 H 0 1 N N N N N N 140.255 141.070 188.367 -0.018 -2.391 1.744  H29 A1IK0 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 
A1IK0 C17 C16 SING N N 1  
A1IK0 C17 O3  SING N N 2  
A1IK0 O4  C16 SING N N 3  
A1IK0 C16 C15 SING N N 4  
A1IK0 C23 C22 DOUB Y N 5  
A1IK0 C23 C18 SING Y N 6  
A1IK0 C22 C21 SING Y N 7  
A1IK0 O3  C18 SING N N 8  
A1IK0 C18 C19 DOUB Y N 9  
A1IK0 C15 C14 DOUB N E 10 
A1IK0 C21 I1  SING N N 11 
A1IK0 C21 C20 DOUB Y N 12 
A1IK0 C19 C20 SING Y N 13 
A1IK0 C14 C13 SING N N 14 
A1IK0 C11 C10 SING N N 15 
A1IK0 C11 C12 SING N N 16 
A1IK0 C10 C9  SING N N 17 
A1IK0 C13 C8  SING N N 18 
A1IK0 C13 C12 SING N N 19 
A1IK0 C8  C7  SING N N 20 
A1IK0 C8  C9  SING N N 21 
A1IK0 C12 O5  SING N N 22 
A1IK0 C7  C6  SING N N 23 
A1IK0 C6  C5  DOUB N Z 24 
A1IK0 C9  O5  SING N N 25 
A1IK0 C5  C4  SING N N 26 
A1IK0 C4  C3  SING N N 27 
A1IK0 C2  C3  SING N N 28 
A1IK0 C2  C1  SING N N 29 
A1IK0 C1  O2  DOUB N N 30 
A1IK0 C1  O1  SING N N 31 
A1IK0 C2  H1  SING N N 32 
A1IK0 C2  H2  SING N N 33 
A1IK0 C3  H3  SING N N 34 
A1IK0 C3  H4  SING N N 35 
A1IK0 C4  H5  SING N N 36 
A1IK0 C4  H6  SING N N 37 
A1IK0 C5  H7  SING N N 38 
A1IK0 C6  H8  SING N N 39 
A1IK0 C7  H9  SING N N 40 
A1IK0 C7  H10 SING N N 41 
A1IK0 C8  H11 SING N N 42 
A1IK0 C9  H12 SING N N 43 
A1IK0 C10 H13 SING N N 44 
A1IK0 C10 H14 SING N N 45 
A1IK0 C11 H15 SING N N 46 
A1IK0 C11 H16 SING N N 47 
A1IK0 C12 H17 SING N N 48 
A1IK0 C13 H18 SING N N 49 
A1IK0 O1  H19 SING N N 50 
A1IK0 C14 H20 SING N N 51 
A1IK0 C15 H21 SING N N 52 
A1IK0 C16 H22 SING N N 53 
A1IK0 C17 H23 SING N N 54 
A1IK0 C17 H24 SING N N 55 
A1IK0 C19 H25 SING N N 56 
A1IK0 C20 H26 SING N N 57 
A1IK0 C22 H27 SING N N 58 
A1IK0 C23 H28 SING N N 59 
A1IK0 O4  H29 SING N N 60 
# 
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 
A1IK0 InChI            InChI                1.06  "InChI=1S/C23H29IO5/c24-16-7-10-18(11-8-16)28-15-17(25)9-12-20-19(21-13-14-22(20)29-21)5-3-1-2-4-6-23(26)27/h1,3,7-12,17,19-22,25H,2,4-6,13-15H2,(H,26,27)/b3-1-,12-9+/t17-,19-,20-,21+,22-/m1/s1" 
A1IK0 InChIKey         InChI                1.06  UYFMSCHBODMWON-HBHIRWTLSA-N                                                                                                                                                                        
A1IK0 SMILES_CANONICAL CACTVS               3.385 "O[C@@H](COc1ccc(I)cc1)\C=C\[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C\C=C/CCCC(O)=O"                                                                                                                         
A1IK0 SMILES           CACTVS               3.385 "O[CH](COc1ccc(I)cc1)C=C[CH]2[CH]3CC[CH](O3)[CH]2CC=CCCCC(O)=O"                                                                                                                                    
A1IK0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1OC[C@@H](/C=C/[C@H]2[C@H]3CC[C@@H]([C@@H]2C/C=C\CCCC(=O)O)O3)O)I"                                                                                                                        
A1IK0 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1OCC(C=CC2C3CCC(C2CC=CCCCC(=O)O)O3)O)I"                                                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1IK0 
_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        "(~{Z})-7-[(1~{S},2~{R},3~{R},4~{R})-3-[(~{E},3~{R})-4-(4-iodanylphenoxy)-3-oxidanyl-but-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic 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 
A1IK0 "Create component" 2024-08-14 PDBE 
A1IK0 "Initial release"  2025-08-27 RCSB 
# 
