data_A1E2O
# 
_chem_comp.id                                    A1E2O 
_chem_comp.name                                  "(3~{R},4~{S},5~{S},6~{R},8~{R},10~{E},12~{E},14~{R},15~{R})-14-[[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxymethyl]-5-[(2~{R},3~{R},4~{R},5~{S},6~{R})-4-(dimethylamino)-5-[(2~{S},4~{R},5~{S},6~{S})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-3-oxidanyl-oxan-2-yl]oxy-4,8,12-trimethyl-3,15-bis(oxidanyl)-9-oxidanylidene-6-(2-oxidanylideneethyl)heptadeca-10,12-dienoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C46 H79 N O18" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-12-22 
_chem_comp.pdbx_modified_date                    2026-04-03 
_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                        934.115 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1E2O 
_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        ? 
_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 
A1E2O C4  C1  C 0 1 N N R N N N ? ? ? 6.651   -0.574 -0.402 C4  A1E2O 1   
A1E2O C5  C2  C 0 1 N N N N N N ? ? ? 7.883   -1.370 0.034  C5  A1E2O 2   
A1E2O C7  C3  C 0 1 N N R N N N ? ? ? 4.256   -0.561 -0.283 C7  A1E2O 3   
A1E2O C10 C4  C 0 1 N N S N N N ? ? ? 1.778   -2.446 -1.389 C10 A1E2O 4   
A1E2O C15 C5  C 0 1 N N N N N N ? ? ? 0.054   -5.074 -3.573 C15 A1E2O 5   
A1E2O C20 C6  C 0 1 N N N N N N ? ? ? 3.531   -4.982 2.506  C20 A1E2O 6   
A1E2O C22 C7  C 0 1 N N N N N N ? ? ? 1.433   -3.106 1.526  C22 A1E2O 7   
A1E2O C24 C8  C 0 1 N N N N N N ? ? ? -0.043  -5.021 0.895  C24 A1E2O 8   
A1E2O C28 C9  C 0 1 N N N N N N ? ? ? -3.286  -2.057 1.661  C28 A1E2O 9   
A1E2O C1  C10 C 0 1 N N S N N N ? ? ? 9.024   1.481  0.485  C1  A1E2O 10  
A1E2O C11 C11 C 0 1 N N N N N N ? ? ? 2.115   -1.392 -2.445 C11 A1E2O 11  
A1E2O C12 C12 C 0 1 N N R N N N ? ? ? 1.559   -3.799 -2.070 C12 A1E2O 12  
A1E2O C14 C13 C 0 1 N N N N N N ? ? ? 0.345   -3.712 -2.997 C14 A1E2O 13  
A1E2O C18 C14 C 0 1 N N R N N N ? ? ? 2.595   -3.607 0.667  C18 A1E2O 14  
A1E2O C19 C15 C 0 1 N N N N N N ? ? ? 3.818   -3.849 1.555  C19 A1E2O 15  
A1E2O C23 C16 C 0 1 N N R N N N ? ? ? 0.107   -3.498 0.870  C23 A1E2O 16  
A1E2O C25 C17 C 0 1 N N N N N N ? ? ? -1.034  -2.869 1.628  C25 A1E2O 17  
A1E2O C27 C18 C 0 1 N N N N N N ? ? ? -2.259  -2.624 0.979  C27 A1E2O 18  
A1E2O C29 C19 C 0 1 N N N N N N ? ? ? -4.595  -1.916 1.026  C29 A1E2O 19  
A1E2O C3  C20 C 0 1 N N S N N N ? ? ? 6.735   0.847  0.163  C3  A1E2O 20  
A1E2O C30 C21 C 0 1 N N N N N N ? ? ? -4.838  -2.508 -0.339 C30 A1E2O 21  
A1E2O C31 C22 C 0 1 N N N N N N ? ? ? -5.576  -1.263 1.655  C31 A1E2O 22  
A1E2O C32 C23 C 0 1 N N R N N N ? ? ? -6.889  -1.022 0.957  C32 A1E2O 23  
A1E2O C33 C24 C 0 1 N N N N N N ? ? ? -7.084  0.480  0.740  C33 A1E2O 24  
A1E2O C35 C25 C 0 1 N N R N N N ? ? ? -8.547  2.079  -0.283 C35 A1E2O 25  
A1E2O C37 C26 C 0 1 N N R N N N ? ? ? -9.087  4.148  0.804  C37 A1E2O 26  
A1E2O C38 C27 C 0 1 N N N N N N ? ? ? -9.337  4.764  2.181  C38 A1E2O 27  
A1E2O C39 C28 C 0 1 N N R N N N ? ? ? -10.325 4.343  -0.076 C39 A1E2O 28  
A1E2O C41 C29 C 0 1 N N R N N N ? ? ? -10.089 3.671  -1.432 C41 A1E2O 29  
A1E2O C43 C30 C 0 1 N N N N N N ? ? ? -9.376  5.405  -2.926 C43 A1E2O 30  
A1E2O C44 C31 C 0 1 N N R N N N ? ? ? -9.763  2.191  -1.207 C44 A1E2O 31  
A1E2O C46 C32 C 0 1 N N N N N N ? ? ? -9.809  0.184  -2.515 C46 A1E2O 32  
A1E2O C47 C33 C 0 1 N N R N N N ? ? ? -8.031  -1.565 1.818  C47 A1E2O 33  
A1E2O C49 C34 C 0 1 N N N N N N ? ? ? -7.837  -3.067 2.034  C49 A1E2O 34  
A1E2O C50 C35 C 0 1 N N N N N N ? ? ? -9.041  -3.634 2.788  C50 A1E2O 35  
A1E2O C51 C36 C 0 1 N N R N N N ? ? ? 4.244   0.859  0.287  C51 A1E2O 36  
A1E2O C53 C37 C 0 1 N N R N N N ? ? ? 5.471   1.618  -0.227 C53 A1E2O 37  
A1E2O C55 C38 C 0 1 N N N N N N ? ? ? 4.485   3.830  -0.221 C55 A1E2O 38  
A1E2O C56 C39 C 0 1 N N N N N N ? ? ? 5.353   2.885  1.833  C56 A1E2O 39  
A1E2O C57 C40 C 0 1 N N N N N N ? ? ? 10.269  1.891  -0.306 C57 A1E2O 40  
A1E2O C58 C41 C 0 1 N N R N N N ? ? ? 10.096  3.329  -0.805 C58 A1E2O 41  
A1E2O C59 C42 C 0 1 N N N N N N ? ? ? 11.366  3.775  -1.532 C59 A1E2O 42  
A1E2O C61 C43 C 0 1 N N S N N N ? ? ? 9.841   4.247  0.394  C61 A1E2O 43  
A1E2O C63 C44 C 0 1 N N S N N N ? ? ? 8.613   3.746  1.159  C63 A1E2O 44  
A1E2O C64 C45 C 0 1 N N N N N N ? ? ? 8.387   4.622  2.392  C64 A1E2O 45  
A1E2O C9  C46 C 0 1 N N S N N N ? ? ? 2.935   -2.558 -0.394 C9  A1E2O 46  
A1E2O N54 N1  N 0 1 N N N N N N ? ? ? 5.507   2.958  0.374  N54 A1E2O 47  
A1E2O O13 O1  O 0 1 N N N N N N ? ? ? 2.717   -4.142 -2.832 O13 A1E2O 48  
A1E2O O16 O2  O 0 1 N N N N N N ? ? ? 0.746   -6.017 -3.273 O16 A1E2O 49  
A1E2O O17 O3  O 0 1 N N N N N N ? ? ? -0.974  -5.238 -4.420 O17 A1E2O 50  
A1E2O O2  O4  O 0 1 N N N N N N ? ? ? 7.883   1.508  -0.374 O2  A1E2O 51  
A1E2O O21 O5  O 0 1 N N N N N N ? ? ? 4.260   -5.944 2.537  O21 A1E2O 52  
A1E2O O26 O6  O 0 1 N N N N N N ? ? ? -0.896  -2.574 2.798  O26 A1E2O 53  
A1E2O O34 O7  O 0 1 N N N N N N ? ? ? -8.271  0.701  -0.024 O34 A1E2O 54  
A1E2O O36 O8  O 0 1 N N N N N N ? ? ? -8.821  2.751  0.948  O36 A1E2O 55  
A1E2O O40 O9  O 0 1 N N N N N N ? ? ? -10.558 5.739  -0.269 O40 A1E2O 56  
A1E2O O42 O10 O 0 1 N N N N N N ? ? ? -8.994  4.306  -2.096 O42 A1E2O 57  
A1E2O O45 O11 O 0 1 N N N N N N ? ? ? -9.470  1.571  -2.460 O45 A1E2O 58  
A1E2O O48 O12 O 0 1 N N N N N N ? ? ? -8.034  -0.898 3.081  O48 A1E2O 59  
A1E2O O52 O13 O 0 1 N N N N N N ? ? ? 3.055   1.532  -0.134 O52 A1E2O 60  
A1E2O O6  O14 O 0 1 N N N N N N ? ? ? 5.472   -1.212 0.091  O6  A1E2O 61  
A1E2O O60 O15 O 0 1 N N N N N N ? ? ? 8.984   3.394  -1.701 O60 A1E2O 62  
A1E2O O62 O16 O 0 1 N N N N N N ? ? ? 9.606   5.580  -0.065 O62 A1E2O 63  
A1E2O O65 O17 O 0 1 N N N N N N ? ? ? 8.827   2.393  1.567  O65 A1E2O 64  
A1E2O O8  O18 O 0 1 N N N N N N ? ? ? 3.144   -1.293 0.237  O8  A1E2O 65  
A1E2O H1  H1  H 0 1 N N N N N N ? ? ? 6.613   -0.530 -1.491 H1  A1E2O 66  
A1E2O H2  H2  H 0 1 N N N N N N ? ? ? 7.767   -2.411 -0.265 H2  A1E2O 67  
A1E2O H3  H3  H 0 1 N N N N N N ? ? ? 8.772   -0.952 -0.439 H3  A1E2O 68  
A1E2O H4  H4  H 0 1 N N N N N N ? ? ? 7.988   -1.312 1.117  H4  A1E2O 69  
A1E2O H5  H5  H 0 1 N N N N N N ? ? ? 4.186   -0.518 -1.370 H5  A1E2O 70  
A1E2O H6  H6  H 0 1 N N N N N N ? ? ? 0.871   -2.154 -0.860 H6  A1E2O 71  
A1E2O H7  H7  H 0 1 N N N N N N ? ? ? 2.673   -4.934 3.161  H7  A1E2O 72  
A1E2O H8  H8  H 0 1 N N N N N N ? ? ? 1.494   -3.554 2.518  H8  A1E2O 73  
A1E2O H9  H9  H 0 1 N N N N N N ? ? ? 1.487   -2.021 1.614  H9  A1E2O 74  
A1E2O H10 H10 H 0 1 N N N N N N ? ? ? -0.101  -5.364 1.927  H10 A1E2O 75  
A1E2O H11 H11 H 0 1 N N N N N N ? ? ? -0.952  -5.305 0.365  H11 A1E2O 76  
A1E2O H12 H12 H 0 1 N N N N N N ? ? ? 0.819   -5.478 0.408  H12 A1E2O 77  
A1E2O H13 H13 H 0 1 N N N N N N ? ? ? -3.137  -1.711 2.672  H13 A1E2O 78  
A1E2O H14 H14 H 0 1 N N N N N N ? ? ? 9.159   0.474  0.878  H14 A1E2O 79  
A1E2O H15 H15 H 0 1 N N N N N N ? ? ? 3.008   -1.697 -2.991 H15 A1E2O 80  
A1E2O H16 H16 H 0 1 N N N N N N ? ? ? 1.281   -1.295 -3.140 H16 A1E2O 81  
A1E2O H17 H17 H 0 1 N N N N N N ? ? ? 2.296   -0.434 -1.958 H17 A1E2O 82  
A1E2O H18 H18 H 0 1 N N N N N N ? ? ? 1.383   -4.562 -1.312 H18 A1E2O 83  
A1E2O H19 H19 H 0 1 N N N N N N ? ? ? 0.556   -3.012 -3.807 H19 A1E2O 84  
A1E2O H20 H20 H 0 1 N N N N N N ? ? ? -0.520  -3.364 -2.433 H20 A1E2O 85  
A1E2O H21 H21 H 0 1 N N N N N N ? ? ? 2.310   -4.539 0.179  H21 A1E2O 86  
A1E2O H22 H22 H 0 1 N N N N N N ? ? ? 4.040   -2.946 2.122  H22 A1E2O 87  
A1E2O H23 H23 H 0 1 N N N N N N ? ? ? 4.674   -4.107 0.931  H23 A1E2O 88  
A1E2O H24 H24 H 0 1 N N N N N N ? ? ? 0.095   -3.148 -0.162 H24 A1E2O 89  
A1E2O H25 H25 H 0 1 N N N N N N ? ? ? -2.381  -2.887 -0.062 H25 A1E2O 90  
A1E2O H26 H26 H 0 1 N N N N N N ? ? ? 6.814   0.803  1.249  H26 A1E2O 91  
A1E2O H27 H27 H 0 1 N N N N N N ? ? ? -3.910  -2.931 -0.722 H27 A1E2O 92  
A1E2O H28 H28 H 0 1 N N N N N N ? ? ? -5.592  -3.292 -0.266 H28 A1E2O 93  
A1E2O H29 H29 H 0 1 N N N N N N ? ? ? -5.189  -1.729 -1.016 H29 A1E2O 94  
A1E2O H30 H30 H 0 1 N N N N N N ? ? ? -5.427  -0.907 2.664  H30 A1E2O 95  
A1E2O H31 H31 H 0 1 N N N N N N ? ? ? -6.887  -1.531 -0.007 H31 A1E2O 96  
A1E2O H32 H32 H 0 1 N N N N N N ? ? ? -7.175  0.978  1.706  H32 A1E2O 97  
A1E2O H33 H33 H 0 1 N N N N N N ? ? ? -6.226  0.884  0.203  H33 A1E2O 98  
A1E2O H34 H34 H 0 1 N N N N N N ? ? ? -7.683  2.539  -0.763 H34 A1E2O 99  
A1E2O H35 H35 H 0 1 N N N N N N ? ? ? -8.229  4.634  0.338  H35 A1E2O 100 
A1E2O H36 H36 H 0 1 N N N N N N ? ? ? -8.456  4.624  2.808  H36 A1E2O 101 
A1E2O H37 H37 H 0 1 N N N N N N ? ? ? -9.539  5.830  2.072  H37 A1E2O 102 
A1E2O H38 H38 H 0 1 N N N N N N ? ? ? -10.194 4.278  2.647  H38 A1E2O 103 
A1E2O H39 H39 H 0 1 N N N N N N ? ? ? -11.190 3.891  0.409  H39 A1E2O 104 
A1E2O H40 H40 H 0 1 N N N N N N ? ? ? -10.987 3.758  -2.043 H40 A1E2O 105 
A1E2O H41 H41 H 0 1 N N N N N N ? ? ? -8.489  5.832  -3.394 H41 A1E2O 106 
A1E2O H42 H42 H 0 1 N N N N N N ? ? ? -10.061 5.055  -3.698 H42 A1E2O 107 
A1E2O H43 H43 H 0 1 N N N N N N ? ? ? -9.868  6.164  -2.319 H43 A1E2O 108 
A1E2O H44 H44 H 0 1 N N N N N N ? ? ? -10.618 1.696  -0.745 H44 A1E2O 109 
A1E2O H45 H45 H 0 1 N N N N N N ? ? ? -9.252  -0.357 -1.750 H45 A1E2O 110 
A1E2O H46 H46 H 0 1 N N N N N N ? ? ? -10.878 0.064  -2.339 H46 A1E2O 111 
A1E2O H47 H47 H 0 1 N N N N N N ? ? ? -9.556  -0.214 -3.498 H47 A1E2O 112 
A1E2O H48 H48 H 0 1 N N N N N N ? ? ? -8.982  -1.391 1.313  H48 A1E2O 113 
A1E2O H49 H49 H 0 1 N N N N N N ? ? ? -7.746  -3.565 1.069  H49 A1E2O 114 
A1E2O H50 H50 H 0 1 N N N N N N ? ? ? -6.931  -3.236 2.617  H50 A1E2O 115 
A1E2O H51 H51 H 0 1 N N N N N N ? ? ? -8.903  -4.704 2.943  H51 A1E2O 116 
A1E2O H52 H52 H 0 1 N N N N N N ? ? ? -9.132  -3.137 3.754  H52 A1E2O 117 
A1E2O H53 H53 H 0 1 N N N N N N ? ? ? -9.947  -3.465 2.206  H53 A1E2O 118 
A1E2O H54 H54 H 0 1 N N N N N N ? ? ? 4.271   0.816  1.376  H54 A1E2O 119 
A1E2O H55 H55 H 0 1 N N N N N N ? ? ? 5.417   1.706  -1.313 H55 A1E2O 120 
A1E2O H56 H56 H 0 1 N N N N N N ? ? ? 3.495   3.478  0.068  H56 A1E2O 121 
A1E2O H57 H57 H 0 1 N N N N N N ? ? ? 4.627   4.851  0.135  H57 A1E2O 122 
A1E2O H58 H58 H 0 1 N N N N N N ? ? ? 4.576   3.808  -1.307 H58 A1E2O 123 
A1E2O H59 H59 H 0 1 N N N N N N ? ? ? 6.122   2.233  2.247  H59 A1E2O 124 
A1E2O H60 H60 H 0 1 N N N N N N ? ? ? 5.454   3.883  2.259  H60 A1E2O 125 
A1E2O H61 H61 H 0 1 N N N N N N ? ? ? 4.369   2.485  2.074  H61 A1E2O 126 
A1E2O H62 H62 H 0 1 N N N N N N ? ? ? 11.146  1.832  0.338  H62 A1E2O 127 
A1E2O H63 H63 H 0 1 N N N N N N ? ? ? 10.395  1.223  -1.158 H63 A1E2O 128 
A1E2O H64 H64 H 0 1 N N N N N N ? ? ? 11.549  3.116  -2.381 H64 A1E2O 129 
A1E2O H65 H65 H 0 1 N N N N N N ? ? ? 11.242  4.798  -1.887 H65 A1E2O 130 
A1E2O H66 H66 H 0 1 N N N N N N ? ? ? 12.212  3.728  -0.847 H66 A1E2O 131 
A1E2O H67 H67 H 0 1 N N N N N N ? ? ? 10.709  4.235  1.053  H67 A1E2O 132 
A1E2O H68 H68 H 0 1 N N N N N N ? ? ? 7.737   3.796  0.512  H68 A1E2O 133 
A1E2O H69 H69 H 0 1 N N N N N N ? ? ? 8.224   5.654  2.081  H69 A1E2O 134 
A1E2O H70 H70 H 0 1 N N N N N N ? ? ? 7.512   4.265  2.937  H70 A1E2O 135 
A1E2O H71 H71 H 0 1 N N N N N N ? ? ? 9.263   4.571  3.039  H71 A1E2O 136 
A1E2O H72 H72 H 0 1 N N N N N N ? ? ? 3.841   -2.855 -0.922 H72 A1E2O 137 
A1E2O H74 H74 H 0 1 N N N N N N ? ? ? 2.934   -3.505 -3.526 H74 A1E2O 138 
A1E2O H75 H75 H 0 1 N N N N N N ? ? ? -1.121  -6.130 -4.764 H75 A1E2O 139 
A1E2O H76 H76 H 0 1 N N N N N N ? ? ? -10.710 6.230  0.551  H76 A1E2O 140 
A1E2O H77 H77 H 0 1 N N N N N N ? ? ? -7.218  -1.010 3.587  H77 A1E2O 141 
A1E2O H78 H78 H 0 1 N N N N N N ? ? ? 2.237   1.103  0.153  H78 A1E2O 142 
A1E2O H79 H79 H 0 1 N N N N N N ? ? ? 9.075   2.831  -2.482 H79 A1E2O 143 
A1E2O H80 H80 H 0 1 N N N N N N ? ? ? 9.432   6.215  0.643  H80 A1E2O 144 
# 
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 
A1E2O O40 C39 SING N N 1   
A1E2O C43 O42 SING N N 2   
A1E2O O42 C41 SING N N 3   
A1E2O C38 C37 SING N N 4   
A1E2O C39 C37 SING N N 5   
A1E2O C39 C41 SING N N 6   
A1E2O C37 O36 SING N N 7   
A1E2O C41 C44 SING N N 8   
A1E2O C5  C4  SING N N 9   
A1E2O C20 O21 DOUB N N 10  
A1E2O C20 C19 SING N N 11  
A1E2O O36 C35 SING N N 12  
A1E2O O65 C1  SING N N 13  
A1E2O O65 C63 SING N N 14  
A1E2O C44 C35 SING N N 15  
A1E2O C44 O45 SING N N 16  
A1E2O C1  C57 SING N N 17  
A1E2O C1  O2  SING N N 18  
A1E2O O26 C25 DOUB N N 19  
A1E2O C35 O34 SING N N 20  
A1E2O C57 C58 SING N N 21  
A1E2O C19 C18 SING N N 22  
A1E2O C64 C63 SING N N 23  
A1E2O O45 C46 SING N N 24  
A1E2O C61 C63 SING N N 25  
A1E2O C61 C58 SING N N 26  
A1E2O C61 O62 SING N N 27  
A1E2O C4  O6  SING N N 28  
A1E2O C4  C3  SING N N 29  
A1E2O C59 C58 SING N N 30  
A1E2O O2  C3  SING N N 31  
A1E2O C58 O60 SING N N 32  
A1E2O C25 C23 SING N N 33  
A1E2O C25 C27 SING N N 34  
A1E2O O6  C7  SING N N 35  
A1E2O O34 C33 SING N N 36  
A1E2O C3  C53 SING N N 37  
A1E2O C33 C32 SING N N 38  
A1E2O C18 C22 SING N N 39  
A1E2O C18 C9  SING N N 40  
A1E2O C23 C22 SING N N 41  
A1E2O C23 C24 SING N N 42  
A1E2O C28 C27 DOUB N E 43  
A1E2O C28 C29 SING N N 44  
A1E2O C49 C50 SING N N 45  
A1E2O C49 C47 SING N N 46  
A1E2O C31 C32 SING N N 47  
A1E2O C31 C29 DOUB N E 48  
A1E2O O16 C15 DOUB N N 49  
A1E2O C9  O8  SING N N 50  
A1E2O C9  C10 SING N N 51  
A1E2O C32 C47 SING N N 52  
A1E2O C29 C30 SING N N 53  
A1E2O C7  O8  SING N N 54  
A1E2O C7  C51 SING N N 55  
A1E2O O13 C12 SING N N 56  
A1E2O C12 C10 SING N N 57  
A1E2O C12 C14 SING N N 58  
A1E2O C15 O17 SING N N 59  
A1E2O C15 C14 SING N N 60  
A1E2O C47 O48 SING N N 61  
A1E2O C53 C51 SING N N 62  
A1E2O C53 N54 SING N N 63  
A1E2O C51 O52 SING N N 64  
A1E2O C10 C11 SING N N 65  
A1E2O N54 C55 SING N N 66  
A1E2O N54 C56 SING N N 67  
A1E2O C4  H1  SING N N 68  
A1E2O C5  H2  SING N N 69  
A1E2O C5  H3  SING N N 70  
A1E2O C5  H4  SING N N 71  
A1E2O C7  H5  SING N N 72  
A1E2O C10 H6  SING N N 73  
A1E2O C20 H7  SING N N 74  
A1E2O C22 H8  SING N N 75  
A1E2O C22 H9  SING N N 76  
A1E2O C24 H10 SING N N 77  
A1E2O C24 H11 SING N N 78  
A1E2O C24 H12 SING N N 79  
A1E2O C28 H13 SING N N 80  
A1E2O C1  H14 SING N N 81  
A1E2O C11 H15 SING N N 82  
A1E2O C11 H16 SING N N 83  
A1E2O C11 H17 SING N N 84  
A1E2O C12 H18 SING N N 85  
A1E2O C14 H19 SING N N 86  
A1E2O C14 H20 SING N N 87  
A1E2O C18 H21 SING N N 88  
A1E2O C19 H22 SING N N 89  
A1E2O C19 H23 SING N N 90  
A1E2O C23 H24 SING N N 91  
A1E2O C27 H25 SING N N 92  
A1E2O C3  H26 SING N N 93  
A1E2O C30 H27 SING N N 94  
A1E2O C30 H28 SING N N 95  
A1E2O C30 H29 SING N N 96  
A1E2O C31 H30 SING N N 97  
A1E2O C32 H31 SING N N 98  
A1E2O C33 H32 SING N N 99  
A1E2O C33 H33 SING N N 100 
A1E2O C35 H34 SING N N 101 
A1E2O C37 H35 SING N N 102 
A1E2O C38 H36 SING N N 103 
A1E2O C38 H37 SING N N 104 
A1E2O C38 H38 SING N N 105 
A1E2O C39 H39 SING N N 106 
A1E2O C41 H40 SING N N 107 
A1E2O C43 H41 SING N N 108 
A1E2O C43 H42 SING N N 109 
A1E2O C43 H43 SING N N 110 
A1E2O C44 H44 SING N N 111 
A1E2O C46 H45 SING N N 112 
A1E2O C46 H46 SING N N 113 
A1E2O C46 H47 SING N N 114 
A1E2O C47 H48 SING N N 115 
A1E2O C49 H49 SING N N 116 
A1E2O C49 H50 SING N N 117 
A1E2O C50 H51 SING N N 118 
A1E2O C50 H52 SING N N 119 
A1E2O C50 H53 SING N N 120 
A1E2O C51 H54 SING N N 121 
A1E2O C53 H55 SING N N 122 
A1E2O C55 H56 SING N N 123 
A1E2O C55 H57 SING N N 124 
A1E2O C55 H58 SING N N 125 
A1E2O C56 H59 SING N N 126 
A1E2O C56 H60 SING N N 127 
A1E2O C56 H61 SING N N 128 
A1E2O C57 H62 SING N N 129 
A1E2O C57 H63 SING N N 130 
A1E2O C59 H64 SING N N 131 
A1E2O C59 H65 SING N N 132 
A1E2O C59 H66 SING N N 133 
A1E2O C61 H67 SING N N 134 
A1E2O C63 H68 SING N N 135 
A1E2O C64 H69 SING N N 136 
A1E2O C64 H70 SING N N 137 
A1E2O C64 H71 SING N N 138 
A1E2O C9  H72 SING N N 139 
A1E2O O13 H74 SING N N 140 
A1E2O O17 H75 SING N N 141 
A1E2O O40 H76 SING N N 142 
A1E2O O48 H77 SING N N 143 
A1E2O O52 H78 SING N N 144 
A1E2O O60 H79 SING N N 145 
A1E2O O62 H80 SING N N 146 
# 
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 
A1E2O InChI            InChI                1.06  "InChI=1S/C46H79NO18/c1-13-31(49)30(22-60-45-42(59-12)41(58-11)37(54)26(5)62-45)18-23(2)14-15-32(50)24(3)19-29(16-17-48)39(25(4)33(51)20-34(52)53)65-44-38(55)36(47(9)10)40(27(6)63-44)64-35-21-46(8,57)43(56)28(7)61-35/h14-15,17-18,24-31,33,35-45,49,51,54-57H,13,16,19-22H2,1-12H3,(H,52,53)/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,31-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1" 
A1E2O InChIKey         InChI                1.06  LABOOMGUZLDCMV-WBBQIANUSA-N                                                                                                                                                                                                                                                                                                                                                                                 
A1E2O SMILES_CANONICAL CACTVS               3.385 "CC[C@@H](O)[C@@H](CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC)\C=C(C)\C=C\C(=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](C)[C@H](O)CC(O)=O"                                                                                                                                                                                   
A1E2O SMILES           CACTVS               3.385 "CC[CH](O)[CH](CO[CH]1O[CH](C)[CH](O)[CH](OC)[CH]1OC)C=C(C)C=CC(=O)[CH](C)C[CH](CC=O)[CH](O[CH]2O[CH](C)[CH](O[CH]3C[C](C)(O)[CH](O)[CH](C)O3)[CH]([CH]2O)N(C)C)[CH](C)[CH](O)CC(O)=O"                                                                                                                                                                                                                      
A1E2O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@H]([C@@H](CO[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)C)O)OC)OC)/C=C(\C)/C=C/C(=O)[C@H](C)C[C@H](CC=O)[C@@H]([C@@H](C)[C@@H](CC(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)O"                                                                                                                                                                              
A1E2O SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(C(COC1C(C(C(C(O1)C)O)OC)OC)C=C(C)C=CC(=O)C(C)CC(CC=O)C(C(C)C(CC(=O)O)O)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)O"                                                                                                                                                                                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1E2O 
_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~{R},4~{S},5~{S},6~{R},8~{R},10~{E},12~{E},14~{R},15~{R})-14-[[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxymethyl]-5-[(2~{R},3~{R},4~{R},5~{S},6~{R})-4-(dimethylamino)-5-[(2~{S},4~{R},5~{S},6~{S})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-3-oxidanyl-oxan-2-yl]oxy-4,8,12-trimethyl-3,15-bis(oxidanyl)-9-oxidanylidene-6-(2-oxidanylideneethyl)heptadeca-10,12-dienoic 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 
A1E2O "Create component"   2025-12-22 PDBC 
A1E2O "Modify coordinates" 2026-03-30 RCSB 
A1E2O "Initial release"    2026-04-08 RCSB 
# 
