data_A1EGL
# 
_chem_comp.id                                    A1EGL 
_chem_comp.name                                  "[(2S,4S,6S,8S,10R,12R,14R,16R,18R,20R)-12-acetyloxy-2,4,6,10,14,16,18,20,22-nonakis(oxidanyl)docosan-8-yl] ethanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H50 O13" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-02 
_chem_comp.pdbx_modified_date                    2025-10-03 
_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                        570.667 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EGL 
_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        9KR3 
_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 
A1EGL CAA C1  C 0 1 N N S N N N 67.848 26.293 27.320 11.684  1.612  0.837  CAA A1EGL 1  
A1EGL CAB C2  C 0 1 N N N N N N 67.692 27.082 25.998 10.502  1.875  -0.098 CAB A1EGL 2  
A1EGL CAC C3  C 0 1 N N S N N N 68.936 26.835 25.129 9.316   1.004  0.321  CAC A1EGL 3  
A1EGL CAD C4  C 0 1 N N N N N N 68.834 27.493 23.740 8.097   1.357  -0.534 CAD A1EGL 4  
A1EGL CAE C5  C 0 1 N N S N N N 70.093 27.017 22.967 6.880   0.576  -0.033 CAE A1EGL 5  
A1EGL CAF C6  C 0 1 N N N N N N 70.052 27.423 21.462 5.636   1.021  -0.806 CAF A1EGL 6  
A1EGL CAG C7  C 0 1 N N S N N N 70.062 28.901 21.156 4.400   0.333  -0.222 CAG A1EGL 7  
A1EGL CAH C8  C 0 1 N N N N N N 71.419 29.569 21.578 3.145   0.871  -0.911 CAH A1EGL 8  
A1EGL CAI C9  C 0 1 N N R N N N 71.225 31.086 21.681 1.903   0.276  -0.243 CAI A1EGL 9  
A1EGL CAJ C10 C 0 1 N N N N N N 72.457 31.935 22.077 0.653   0.715  -1.009 CAJ A1EGL 10 
A1EGL CAK C11 C 0 1 N N R N N N 71.781 33.323 22.250 -0.576  0.022  -0.418 CAK A1EGL 11 
A1EGL CAL C12 C 0 1 N N N N N N 72.644 34.569 22.574 -1.839  0.553  -1.100 CAL A1EGL 12 
A1EGL CAM C13 C 0 1 N N R N N N 73.355 34.603 23.909 -3.074  -0.047 -0.425 CAM A1EGL 13 
A1EGL CAN C14 C 0 1 N N N N N N 73.958 36.006 23.904 -4.336  0.579  -1.023 CAN A1EGL 14 
A1EGL CAO C15 C 0 1 N N R N N N 74.653 36.371 25.202 -5.564  0.073  -0.264 CAO A1EGL 15 
A1EGL CAP C16 C 0 1 N N N N N N 75.152 37.806 25.060 -6.813  0.791  -0.779 CAP A1EGL 16 
A1EGL CAQ C17 C 0 1 N N R N N N 75.822 38.231 26.360 -8.023  0.378  0.062  CAQ A1EGL 17 
A1EGL CAR C18 C 0 1 N N N N N N 76.339 39.668 26.270 -9.246  1.189  -0.370 CAR A1EGL 18 
A1EGL CAS C19 C 0 1 N N R N N N 77.007 39.984 27.607 -10.424 0.867  0.552  CAS A1EGL 19 
A1EGL CAT C20 C 0 1 N N N N N N 77.573 41.398 27.627 -11.609 1.767  0.199  CAT A1EGL 20 
A1EGL CAU C21 C 0 1 N N N N N N 66.612 26.468 28.215 12.827  2.570  0.498  CAU A1EGL 21 
A1EGL CBF C22 C 0 1 N N N N N N 78.229 41.607 28.990 -12.743 1.533  1.199  CBF A1EGL 22 
A1EGL CBH C23 C 0 1 N N N N N N 69.764 28.281 18.571 3.906   -1.894 0.468  CBH A1EGL 23 
A1EGL CBI C24 C 0 1 N N N N N N 69.258 28.929 17.266 3.964   -3.391 0.309  CBI A1EGL 24 
A1EGL CBK C25 C 0 1 N N N N N N 70.155 34.790 21.613 -1.057  -2.207 0.276  CBK A1EGL 25 
A1EGL CBL C26 C 0 1 N N N N N N 69.329 34.699 22.916 -0.993  -3.705 0.117  CBL A1EGL 26 
A1EGL OAV O1  O 0 1 N N N N N N 69.018 26.729 28.021 12.129  0.264  0.675  OAV A1EGL 27 
A1EGL OAW O2  O 0 1 N N N N N N 70.069 27.380 25.812 9.647   -0.373 0.133  OAW A1EGL 28 
A1EGL OAX O3  O 0 1 N N N N N N 71.265 27.492 23.648 7.093   -0.822 -0.238 OAX A1EGL 29 
A1EGL OAY O4  O 0 1 N N N N N N 69.566 29.050 19.732 4.496   -1.099 -0.439 OAY A1EGL 30 
A1EGL OAZ O5  O 0 1 N N N N N N 70.233 31.323 22.696 1.821   0.738  1.107  OAZ A1EGL 31 
A1EGL OBA O6  O 0 1 N N N N N N 70.814 33.643 21.240 -0.476  -1.411 -0.635 OBA A1EGL 32 
A1EGL OBB O7  O 0 1 N N N N N N 72.403 34.490 24.966 -3.095  -1.459 -0.639 OBB A1EGL 33 
A1EGL OBC O8  O 0 1 N N N N N N 73.703 36.313 26.267 -5.706  -1.334 -0.470 OBC A1EGL 34 
A1EGL OBD O9  O 0 1 N N N N N N 74.842 38.168 27.403 -8.282  -1.014 -0.128 OBD A1EGL 35 
A1EGL OBE O10 O 0 1 N N N N N N 76.042 39.858 28.655 -10.799 -0.502 0.385  OBE A1EGL 36 
A1EGL OBG O11 O 0 1 N N N N N N 78.791 42.918 29.063 -13.850 2.374  0.869  OBG A1EGL 37 
A1EGL OBJ O12 O 0 1 N N N N N N 70.096 27.088 18.482 3.329   -1.408 1.412  OBJ A1EGL 38 
A1EGL OBM O13 O 0 1 N N N N N N 70.193 35.844 20.979 -1.631  -1.724 1.223  OBM A1EGL 39 
A1EGL H1  H1  H 0 1 N N N N N N 67.944 25.226 27.071 11.372  1.769  1.870  H1  A1EGL 40 
A1EGL H2  H2  H 0 1 N N N N N N 67.600 28.156 26.216 10.219  2.926  -0.040 H2  A1EGL 41 
A1EGL H3  H3  H 0 1 N N N N N N 66.793 26.738 25.465 10.788  1.632  -1.122 H3  A1EGL 42 
A1EGL H4  H4  H 0 1 N N N N N N 69.061 25.750 24.995 9.087   1.183  1.371  H4  A1EGL 43 
A1EGL H5  H5  H 0 1 N N N N N N 68.830 28.589 23.832 7.899   2.426  -0.460 H5  A1EGL 44 
A1EGL H6  H6  H 0 1 N N N N N N 67.919 27.165 23.225 8.294   1.095  -1.574 H6  A1EGL 45 
A1EGL H7  H7  H 0 1 N N N N N N 70.094 25.918 23.001 6.736   0.770  1.030  H7  A1EGL 46 
A1EGL H8  H8  H 0 1 N N N N N N 69.134 26.999 21.028 5.524   2.102  -0.722 H8  A1EGL 47 
A1EGL H9  H9  H 0 1 N N N N N N 70.930 26.976 20.973 5.743   0.747  -1.855 H9  A1EGL 48 
A1EGL H10 H10 H 0 1 N N N N N N 69.294 29.355 21.799 4.343   0.535  0.848  H10 A1EGL 49 
A1EGL H11 H11 H 0 1 N N N N N N 71.737 29.172 22.553 3.119   1.957  -0.824 H11 A1EGL 50 
A1EGL H12 H12 H 0 1 N N N N N N 72.188 29.347 20.824 3.160   0.591  -1.964 H12 A1EGL 51 
A1EGL H13 H13 H 0 1 N N N N N N 70.854 31.453 20.712 1.971   -0.811 -0.251 H13 A1EGL 52 
A1EGL H14 H14 H 0 1 N N N N N N 72.912 31.582 23.014 0.536   1.795  -0.925 H14 A1EGL 53 
A1EGL H15 H15 H 0 1 N N N N N N 73.217 31.947 21.282 0.755   0.440  -2.059 H15 A1EGL 54 
A1EGL H16 H16 H 0 1 N N N N N N 71.181 33.193 23.163 -0.629  0.224  0.652  H16 A1EGL 55 
A1EGL H17 H17 H 0 1 N N N N N N 73.412 34.650 21.790 -1.869  1.639  -1.013 H17 A1EGL 56 
A1EGL H18 H18 H 0 1 N N N N N N 71.983 35.447 22.531 -1.828  0.273  -2.153 H18 A1EGL 57 
A1EGL H19 H19 H 0 1 N N N N N N 74.141 33.835 23.963 -3.039  0.158  0.645  H19 A1EGL 58 
A1EGL H20 H20 H 0 1 N N N N N N 74.692 36.066 23.087 -4.279  1.664  -0.939 H20 A1EGL 59 
A1EGL H21 H21 H 0 1 N N N N N N 73.150 36.731 23.726 -4.417  0.299  -2.073 H21 A1EGL 60 
A1EGL H22 H22 H 0 1 N N N N N N 75.501 35.693 25.382 -5.443  0.273  0.800  H22 A1EGL 61 
A1EGL H23 H23 H 0 1 N N N N N N 75.878 37.864 24.235 -6.669  1.869  -0.703 H23 A1EGL 62 
A1EGL H24 H24 H 0 1 N N N N N N 74.303 38.472 24.848 -6.985  0.520  -1.820 H24 A1EGL 63 
A1EGL H25 H25 H 0 1 N N N N N N 76.663 37.555 26.576 -7.815  0.568  1.115  H25 A1EGL 64 
A1EGL H26 H26 H 0 1 N N N N N N 77.069 39.757 25.452 -9.017  2.253  -0.309 H26 A1EGL 65 
A1EGL H27 H27 H 0 1 N N N N N N 75.503 40.360 26.092 -9.507  0.932  -1.397 H27 A1EGL 66 
A1EGL H28 H28 H 0 1 N N N N N N 77.830 39.272 27.766 -10.132 1.040  1.588  H28 A1EGL 67 
A1EGL H29 H29 H 0 1 N N N N N N 78.320 41.516 26.828 -11.297 2.811  0.240  H29 A1EGL 68 
A1EGL H30 H30 H 0 1 N N N N N N 76.764 42.129 27.483 -11.957 1.531  -0.807 H30 A1EGL 69 
A1EGL H31 H31 H 0 1 N N N N N N 66.749 25.898 29.146 13.138  2.413  -0.535 H31 A1EGL 70 
A1EGL H32 H32 H 0 1 N N N N N N 66.480 27.534 28.454 12.487  3.599  0.622  H32 A1EGL 71 
A1EGL H33 H33 H 0 1 N N N N N N 65.721 26.098 27.686 13.669  2.383  1.164  H33 A1EGL 72 
A1EGL H34 H34 H 0 1 N N N N N N 77.473 41.490 29.780 -13.054 0.490  1.158  H34 A1EGL 73 
A1EGL H35 H35 H 0 1 N N N N N N 79.025 40.861 29.130 -12.394 1.769  2.205  H35 A1EGL 74 
A1EGL H36 H36 H 0 1 N N N N N N 69.282 28.187 16.454 4.848   -3.777 0.815  H36 A1EGL 75 
A1EGL H37 H37 H 0 1 N N N N N N 68.226 29.283 17.408 3.071   -3.838 0.747  H37 A1EGL 76 
A1EGL H38 H38 H 0 1 N N N N N N 69.904 29.780 17.005 4.013   -3.642 -0.751 H38 A1EGL 77 
A1EGL H39 H39 H 0 1 N N N N N N 68.849 35.668 23.115 -0.439  -3.951 -0.789 H39 A1EGL 78 
A1EGL H40 H40 H 0 1 N N N N N N 68.557 33.923 22.807 -0.491  -4.141 0.980  H40 A1EGL 79 
A1EGL H41 H41 H 0 1 N N N N N N 69.993 34.441 23.754 -2.004  -4.105 0.045  H41 A1EGL 80 
A1EGL H42 H42 H 0 1 N N N N N N 69.104 26.239 28.830 12.422  0.052  -0.222 H42 A1EGL 81 
A1EGL H43 H43 H 0 1 N N N N N N 70.143 26.982 26.671 9.862   -0.605 -0.780 H43 A1EGL 82 
A1EGL H44 H44 H 0 1 N N N N N N 71.237 27.217 24.557 7.229   -1.067 -1.163 H44 A1EGL 83 
A1EGL H45 H45 H 0 1 N N N N N N 70.088 32.258 22.786 1.757   1.699  1.191  H45 A1EGL 84 
A1EGL H46 H46 H 0 1 N N N N N N 72.853 34.512 25.802 -3.126  -1.716 -1.571 H46 A1EGL 85 
A1EGL H47 H47 H 0 1 N N N N N N 74.129 36.540 27.085 -5.819  -1.587 -1.397 H47 A1EGL 86 
A1EGL H48 H48 H 0 1 N N N N N N 75.238 38.430 28.226 -8.476  -1.257 -1.044 H48 A1EGL 87 
A1EGL H49 H49 H 0 1 N N N N N N 76.452 40.054 29.489 -11.071 -0.729 -0.515 H49 A1EGL 88 
A1EGL H50 H50 H 0 1 N N N N N N 79.197 43.042 29.913 -14.607 2.279  1.463  H50 A1EGL 89 
# 
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 
A1EGL CBI CBH SING N N 1  
A1EGL OBJ CBH DOUB N N 2  
A1EGL CBH OAY SING N N 3  
A1EGL OAY CAG SING N N 4  
A1EGL OBM CBK DOUB N N 5  
A1EGL CAG CAF SING N N 6  
A1EGL CAG CAH SING N N 7  
A1EGL OBA CBK SING N N 8  
A1EGL OBA CAK SING N N 9  
A1EGL CAF CAE SING N N 10 
A1EGL CAH CAI SING N N 11 
A1EGL CBK CBL SING N N 12 
A1EGL CAI CAJ SING N N 13 
A1EGL CAI OAZ SING N N 14 
A1EGL CAJ CAK SING N N 15 
A1EGL CAK CAL SING N N 16 
A1EGL CAL CAM SING N N 17 
A1EGL CAE OAX SING N N 18 
A1EGL CAE CAD SING N N 19 
A1EGL CAD CAC SING N N 20 
A1EGL CAN CAM SING N N 21 
A1EGL CAN CAO SING N N 22 
A1EGL CAM OBB SING N N 23 
A1EGL CAP CAO SING N N 24 
A1EGL CAP CAQ SING N N 25 
A1EGL CAC OAW SING N N 26 
A1EGL CAC CAB SING N N 27 
A1EGL CAO OBC SING N N 28 
A1EGL CAB CAA SING N N 29 
A1EGL CAR CAQ SING N N 30 
A1EGL CAR CAS SING N N 31 
A1EGL CAQ OBD SING N N 32 
A1EGL CAA OAV SING N N 33 
A1EGL CAA CAU SING N N 34 
A1EGL CAS CAT SING N N 35 
A1EGL CAS OBE SING N N 36 
A1EGL CAT CBF SING N N 37 
A1EGL CBF OBG SING N N 38 
A1EGL CAA H1  SING N N 39 
A1EGL CAB H2  SING N N 40 
A1EGL CAB H3  SING N N 41 
A1EGL CAC H4  SING N N 42 
A1EGL CAD H5  SING N N 43 
A1EGL CAD H6  SING N N 44 
A1EGL CAE H7  SING N N 45 
A1EGL CAF H8  SING N N 46 
A1EGL CAF H9  SING N N 47 
A1EGL CAG H10 SING N N 48 
A1EGL CAH H11 SING N N 49 
A1EGL CAH H12 SING N N 50 
A1EGL CAI H13 SING N N 51 
A1EGL CAJ H14 SING N N 52 
A1EGL CAJ H15 SING N N 53 
A1EGL CAK H16 SING N N 54 
A1EGL CAL H17 SING N N 55 
A1EGL CAL H18 SING N N 56 
A1EGL CAM H19 SING N N 57 
A1EGL CAN H20 SING N N 58 
A1EGL CAN H21 SING N N 59 
A1EGL CAO H22 SING N N 60 
A1EGL CAP H23 SING N N 61 
A1EGL CAP H24 SING N N 62 
A1EGL CAQ H25 SING N N 63 
A1EGL CAR H26 SING N N 64 
A1EGL CAR H27 SING N N 65 
A1EGL CAS H28 SING N N 66 
A1EGL CAT H29 SING N N 67 
A1EGL CAT H30 SING N N 68 
A1EGL CAU H31 SING N N 69 
A1EGL CAU H32 SING N N 70 
A1EGL CAU H33 SING N N 71 
A1EGL CBF H34 SING N N 72 
A1EGL CBF H35 SING N N 73 
A1EGL CBI H36 SING N N 74 
A1EGL CBI H37 SING N N 75 
A1EGL CBI H38 SING N N 76 
A1EGL CBL H39 SING N N 77 
A1EGL CBL H40 SING N N 78 
A1EGL CBL H41 SING N N 79 
A1EGL OAV H42 SING N N 80 
A1EGL OAW H43 SING N N 81 
A1EGL OAX H44 SING N N 82 
A1EGL OAZ H45 SING N N 83 
A1EGL OBB H46 SING N N 84 
A1EGL OBC H47 SING N N 85 
A1EGL OBD H48 SING N N 86 
A1EGL OBE H49 SING N N 87 
A1EGL OBG H50 SING N N 88 
# 
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 
A1EGL InChI            InChI                1.06  "InChI=1S/C26H50O13/c1-15(28)6-19(32)8-22(35)11-25(38-16(2)29)13-24(37)14-26(39-17(3)30)12-23(36)10-21(34)9-20(33)7-18(31)4-5-27/h15,18-28,31-37H,4-14H2,1-3H3/t15-,18+,19-,20+,21+,22-,23+,24+,25-,26+/m0/s1" 
A1EGL InChIKey         InChI                1.06  KNZHZBPEWADAET-WIIBHWIMSA-N                                                                                                                                                                                    
A1EGL SMILES_CANONICAL CACTVS               3.385 "C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](C[C@@H](O)C[C@@H](C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)CCO)OC(C)=O)OC(C)=O"                                                                                                 
A1EGL SMILES           CACTVS               3.385 "C[CH](O)C[CH](O)C[CH](O)C[CH](C[CH](O)C[CH](C[CH](O)C[CH](O)C[CH](O)C[CH](O)CCO)OC(C)=O)OC(C)=O"                                                                                                              
A1EGL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](CCO)O)O)O)O)OC(=O)C)O)OC(=O)C)O)O)O"                                                                                           
A1EGL SMILES           "OpenEye OEToolkits" 2.0.7 "CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CCO)O)O)O)O)OC(=O)C)O)OC(=O)C)O)O)O"                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1EGL 
_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~{S},4~{S},6~{S},8~{S},10~{R},12~{R},14~{R},16~{R},18~{R},20~{R})-12-acetyloxy-2,4,6,10,14,16,18,20,22-nonakis(oxidanyl)docosan-8-yl] 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 
A1EGL "Create component" 2024-12-02 PDBC 
A1EGL "Initial release"  2025-10-08 RCSB 
# 
