data_A1CDL
# 
_chem_comp.id                                    A1CDL 
_chem_comp.name                                  "N-{(2S,3R,4E)-1-[(4-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl)oxy]-3-hydroxyoctadec-4-en-2-yl}octadecanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C48 H91 N O13" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "ganglioside GD3 isomer fragment" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-21 
_chem_comp.pdbx_modified_date                    2025-11-14 
_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                        890.235 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CDL 
_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        9OI0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1CDL C01 C1  C 0 1 N N N N N N 0.642   15.479 18.866 17.825  11.631  -0.074 C01 A1CDL 1   
A1CDL C02 C2  C 0 1 N N N N N N 1.459   16.152 17.744 16.858  10.777  0.748  C02 A1CDL 2   
A1CDL C03 C3  C 0 1 N N N N N N 1.346   17.690 17.758 15.736  10.263  -0.157 C03 A1CDL 3   
A1CDL C04 C4  C 0 1 N N N N N N 2.648   18.389 17.308 14.769  9.409   0.664  C04 A1CDL 4   
A1CDL C05 C5  C 0 1 N N N N N N 2.413   19.576 16.358 13.647  8.895   -0.240 C05 A1CDL 5   
A1CDL C06 C6  C 0 1 N N N N N N 2.335   19.147 14.878 12.679  8.041   0.581  C06 A1CDL 6   
A1CDL C07 C7  C 0 1 N N N N N N 3.719   19.030 14.203 11.558  7.527   -0.323 C07 A1CDL 7   
A1CDL C08 C8  C 0 1 N N N N N N 3.900   20.038 13.041 10.590  6.673   0.498  C08 A1CDL 8   
A1CDL C09 C9  C 0 1 N N N N N N 2.764   19.927 11.995 9.469   6.159   -0.406 C09 A1CDL 9   
A1CDL C10 C10 C 0 1 N N N N N N 2.281   20.727 10.756 8.502   5.305   0.415  C10 A1CDL 10  
A1CDL C11 C11 C 0 1 N N N N N N 1.592   19.814 9.707  7.380   4.791   -0.489 C11 A1CDL 11  
A1CDL C12 C12 C 0 1 N N N N N N 0.640   20.624 8.782  6.412   3.937   0.333  C12 A1CDL 12  
A1CDL C13 C13 C 0 1 N N N N N N -0.316  19.730 7.946  5.291   3.423   -0.572 C13 A1CDL 13  
A1CDL C14 C14 C 0 1 N N N N N N -1.749  19.666 8.524  4.323   2.569   0.250  C14 A1CDL 14  
A1CDL C15 C15 C 0 1 N N N N N N -2.406  21.063 8.635  3.202   2.055   -0.655 C15 A1CDL 15  
A1CDL C16 C16 C 0 1 N N N N N N -3.185  21.481 7.360  2.234   1.201   0.167  C16 A1CDL 16  
A1CDL C17 C17 C 0 1 N N N N N N -3.925  22.825 7.553  1.113   0.687   -0.738 C17 A1CDL 17  
A1CDL C18 C18 C 0 1 N N N N N N -5.472  22.731 7.459  0.160   -0.154  0.071  C18 A1CDL 18  
A1CDL C21 C19 C 0 1 N N S N N N -7.543  21.450 6.257  -1.839  -1.534  0.266  C21 A1CDL 19  
A1CDL C22 C20 C 0 1 N N N N N N -8.597  22.388 6.938  -2.870  -0.628  0.943  C22 A1CDL 20  
A1CDL C24 C21 C 0 1 N N R N N N -10.290 23.989 6.435  -4.667  0.887   0.475  C24 A1CDL 21  
A1CDL C25 C22 C 0 1 N N R N N N -11.183 23.296 7.507  -5.374  1.610   -0.675 C25 A1CDL 22  
A1CDL C26 C23 C 0 1 N N R N N N -11.606 24.160 8.601  -6.484  2.498   -0.105 C26 A1CDL 23  
A1CDL C27 C24 C 0 1 N N S N N N -10.543 24.993 9.201  -7.445  1.632   0.715  C27 A1CDL 24  
A1CDL C28 C25 C 0 1 N N R N N N -9.881  25.787 8.142  -6.658  0.908   1.812  C28 A1CDL 25  
A1CDL C30 C26 C 0 1 N N N N N N -8.748  26.599 8.771  -7.601  -0.005  2.598  C30 A1CDL 26  
A1CDL C33 C27 C 0 1 N N S N N N -11.262 25.470 11.457 -9.608  2.643   0.504  C33 A1CDL 27  
A1CDL C34 C28 C 0 1 N N R N N N -10.865 26.535 12.498 -10.654 3.439   1.287  C34 A1CDL 28  
A1CDL C35 C29 C 0 1 N N S N N N -10.934 25.940 13.854 -11.874 3.682   0.393  C35 A1CDL 29  
A1CDL C36 C30 C 0 1 N N R N N N -12.241 25.309 14.159 -11.425 4.406   -0.879 C36 A1CDL 30  
A1CDL C37 C31 C 0 1 N N R N N N -12.793 24.423 13.016 -10.349 3.572   -1.579 C37 A1CDL 31  
A1CDL C39 C32 C 0 1 N N N N N N -14.304 24.177 13.255 -9.852  4.318   -2.819 C39 A1CDL 32  
A1CDL C86 C33 C 0 1 N N R N N N -7.861  21.468 4.717  -2.556  -2.523  -0.655 C86 A1CDL 33  
A1CDL C87 C34 C 0 1 N N N N N N -6.646  21.292 3.783  -1.542  -3.429  -1.305 C87 A1CDL 34  
A1CDL C88 C35 C 0 1 N N N N N N -6.811  20.485 2.734  -1.661  -4.729  -1.198 C88 A1CDL 35  
A1CDL C89 C36 C 0 1 N N N N N N -5.618  20.290 1.786  -0.648  -5.635  -1.848 C89 A1CDL 36  
A1CDL C90 C37 C 0 1 N N N N N N -5.746  21.171 0.519  -0.062  -6.581  -0.798 C90 A1CDL 37  
A1CDL C91 C38 C 0 1 N N N N N N -4.327  21.417 -0.042 0.967   -7.501  -1.458 C91 A1CDL 38  
A1CDL C92 C39 C 0 1 N N N N N N -3.335  21.371 1.148  1.553   -8.447  -0.408 C92 A1CDL 39  
A1CDL C93 C40 C 0 1 N N N N N N -1.940  20.855 0.733  2.582   -9.367  -1.067 C93 A1CDL 40  
A1CDL C94 C41 C 0 1 N N N N N N -0.959  20.887 1.927  3.168   -10.313 -0.017 C94 A1CDL 41  
A1CDL C95 C42 C 0 1 N N N N N N -1.508  21.781 3.068  4.197   -11.233 -0.677 C95 A1CDL 42  
A1CDL C96 C43 C 0 1 N N N N N N -0.359  22.397 3.884  4.782   -12.179 0.373  C96 A1CDL 43  
A1CDL C97 C44 C 0 1 N N N N N N 0.941   21.628 3.586  5.812   -13.099 -0.287 C97 A1CDL 44  
A1CDL C98 C45 C 0 1 N N N N N N 2.054   22.548 3.058  6.397   -14.045 0.763  C98 A1CDL 45  
A1CDL C99 C46 C 0 1 N N N N N N 1.910   23.974 3.628  7.427   -14.965 0.104  C99 A1CDL 46  
A1CDL CA0 C47 C 0 1 N N N N N N 2.366   24.993 2.569  8.012   -15.912 1.154  CA0 A1CDL 47  
A1CDL CA1 C48 C 0 1 N N N N N N 2.528   24.292 1.210  9.041   -16.831 0.494  CA1 A1CDL 48  
A1CDL N20 N1  N 0 1 N N N N N N -6.095  21.736 6.542  -0.913  -0.716  -0.521 N20 A1CDL 49  
A1CDL O19 O1  O 0 1 N N N N N N -6.083  23.495 8.132  0.358   -0.326  1.255  O19 A1CDL 50  
A1CDL O23 O2  O 0 1 N N N N N N -9.464  22.926 5.927  -3.667  0.014   -0.054 O23 A1CDL 51  
A1CDL O29 O3  O 0 1 N N N N N N -9.334  25.028 7.005  -5.623  0.125   1.215  O29 A1CDL 52  
A1CDL O31 O4  O 0 1 N N N N N N -9.314  27.735 9.393  -6.893  -0.591  3.692  O31 A1CDL 53  
A1CDL O32 O5  O 0 1 N N N N N N -11.183 25.987 10.108 -8.444  2.461   1.313  O32 A1CDL 54  
A1CDL O38 O6  O 0 1 N N N N N N -12.645 25.045 11.680 -9.257  3.358   -0.683 O38 A1CDL 55  
A1CDL O40 O7  O 0 1 N N N N N N -15.021 25.177 12.567 -8.933  3.491   -3.536 O40 A1CDL 56  
A1CDL O41 O8  O 0 1 N N N N N N -13.193 26.299 14.472 -10.890 5.686   -0.536 O41 A1CDL 57  
A1CDL O42 O9  O 0 1 N N N N N N -10.645 26.983 14.847 -12.826 4.488   1.091  O42 A1CDL 58  
A1CDL O83 O10 O 0 1 N N N N N N -9.538  26.943 12.242 -11.050 2.700   2.444  O83 A1CDL 59  
A1CDL O84 O11 O 0 1 N N N N N N -12.151 23.286 9.557  -7.197  3.120   -1.176 O84 A1CDL 60  
A1CDL O85 O12 O 0 1 N N N N N N -12.328 22.747 6.894  -4.431  2.418   -1.382 O85 A1CDL 61  
A1CDL OA2 O13 O 0 1 N N N N N N -8.800  20.462 4.404  -3.474  -3.306  0.109  OA2 A1CDL 62  
A1CDL H1  H1  H 0 1 N N N N N N 0.762   14.387 18.804 18.252  11.028  -0.875 H1  A1CDL 63  
A1CDL H2  H2  H 0 1 N N N N N N 1.002   15.832 19.844 17.288  12.477  -0.504 H2  A1CDL 64  
A1CDL H3  H3  H 0 1 N N N N N N -0.421  15.738 18.751 18.624  11.998  0.570  H3  A1CDL 65  
A1CDL H4  H4  H 0 1 N N N N N N 1.094   15.782 16.774 17.394  9.931   1.177  H4  A1CDL 66  
A1CDL H5  H5  H 0 1 N N N N N N 2.517   15.877 17.867 16.430  11.381  1.548  H5  A1CDL 67  
A1CDL H6  H6  H 0 1 N N N N N N 1.108   18.016 18.781 15.199  11.109  -0.587 H6  A1CDL 68  
A1CDL H7  H7  H 0 1 N N N N N N 0.534   17.989 17.079 16.163  9.660   -0.958 H7  A1CDL 69  
A1CDL H8  H8  H 0 1 N N N N N N 3.279   17.650 16.792 15.305  8.563   1.094  H8  A1CDL 70  
A1CDL H9  H9  H 0 1 N N N N N N 3.172   18.758 18.202 14.341  10.013  1.465  H9  A1CDL 71  
A1CDL H10 H10 H 0 1 N N N N N N 3.242   20.290 16.474 13.110  9.741   -0.670 H10 A1CDL 72  
A1CDL H11 H11 H 0 1 N N N N N N 1.467   20.065 16.633 14.074  8.292   -1.041 H11 A1CDL 73  
A1CDL H12 H12 H 0 1 N N N N N N 1.741   19.892 14.329 13.216  7.195   1.011  H12 A1CDL 74  
A1CDL H13 H13 H 0 1 N N N N N N 1.836   18.168 14.824 12.252  8.645   1.382  H13 A1CDL 75  
A1CDL H14 H14 H 0 1 N N N N N N 3.833   18.010 13.806 11.021  8.373   -0.753 H14 A1CDL 76  
A1CDL H15 H15 H 0 1 N N N N N N 4.497   19.219 14.958 11.985  6.924   -1.124 H15 A1CDL 77  
A1CDL H16 H16 H 0 1 N N N N N N 4.861   19.839 12.544 11.127  5.827   0.928  H16 A1CDL 78  
A1CDL H17 H17 H 0 1 N N N N N N 3.905   21.058 13.453 10.163  7.277   1.299  H17 A1CDL 79  
A1CDL H18 H18 H 0 1 N N N N N N 1.865   19.913 12.628 8.932   7.005   -0.836 H18 A1CDL 80  
A1CDL H19 H19 H 0 1 N N N N N N 2.932   18.925 11.574 9.896   5.556   -1.207 H19 A1CDL 81  
A1CDL H20 H20 H 0 1 N N N N N N 3.149   21.214 10.287 9.038   4.459   0.845  H20 A1CDL 82  
A1CDL H21 H21 H 0 1 N N N N N N 1.564   21.493 11.085 8.074   5.909   1.216  H21 A1CDL 83  
A1CDL H22 H22 H 0 1 N N N N N N 1.009   19.043 10.232 6.843   5.637   -0.919 H22 A1CDL 84  
A1CDL H23 H23 H 0 1 N N N N N N 2.365   19.332 9.090  7.807   4.188   -1.290 H23 A1CDL 85  
A1CDL H24 H24 H 0 1 N N N N N N 1.251   21.222 8.091  6.949   3.091   0.762  H24 A1CDL 86  
A1CDL H25 H25 H 0 1 N N N N N N 0.032   21.294 9.408  5.985   4.541   1.133  H25 A1CDL 87  
A1CDL H26 H26 H 0 1 N N N N N N 0.095   18.710 7.916  4.754   4.269   -1.002 H26 A1CDL 88  
A1CDL H27 H27 H 0 1 N N N N N N -0.369  20.134 6.924  5.718   2.819   -1.373 H27 A1CDL 89  
A1CDL H28 H28 H 0 1 N N N N N N -2.367  19.037 7.866  4.860   1.723   0.679  H28 A1CDL 90  
A1CDL H29 H29 H 0 1 N N N N N N -1.705  19.216 9.527  3.896   3.173   1.050  H29 A1CDL 91  
A1CDL H30 H30 H 0 1 N N N N N N -1.616  21.806 8.820  2.665   2.901   -1.085 H30 A1CDL 92  
A1CDL H31 H31 H 0 1 N N N N N N -3.106  21.053 9.483  3.629   1.451   -1.456 H31 A1CDL 93  
A1CDL H32 H32 H 0 1 N N N N N N -3.922  20.700 7.121  2.771   0.355   0.596  H32 A1CDL 94  
A1CDL H33 H33 H 0 1 N N N N N N -2.475  21.582 6.526  1.807   1.805   0.967  H33 A1CDL 95  
A1CDL H34 H34 H 0 1 N N N N N N -3.665  23.220 8.546  0.576   1.533   -1.168 H34 A1CDL 96  
A1CDL H35 H35 H 0 1 N N N N N N -3.576  23.523 6.778  1.540   0.083   -1.539 H35 A1CDL 97  
A1CDL H36 H36 H 0 1 N N N N N N -7.753  20.430 6.610  -1.283  -2.083  1.026  H36 A1CDL 98  
A1CDL H37 H37 H 0 1 N N N N N N -8.080  23.209 7.456  -3.511  -1.227  1.590  H37 A1CDL 99  
A1CDL H38 H38 H 0 1 N N N N N N -9.189  21.812 7.664  -2.356  0.126   1.538  H38 A1CDL 100 
A1CDL H39 H39 H 0 1 N N N N N N -10.918 24.432 5.648  -4.199  1.620   1.132  H39 A1CDL 101 
A1CDL H40 H40 H 0 1 N N N N N N -10.587 22.476 7.934  -5.808  0.876   -1.355 H40 A1CDL 102 
A1CDL H41 H41 H 0 1 N N N N N N -12.397 24.828 8.231  -6.045  3.263   0.536  H41 A1CDL 103 
A1CDL H42 H42 H 0 1 N N N N N N -9.815  24.375 9.746  -7.921  0.899   0.064  H42 A1CDL 104 
A1CDL H43 H43 H 0 1 N N N N N N -10.617 26.504 7.748  -6.216  1.642   2.486  H43 A1CDL 105 
A1CDL H44 H44 H 0 1 N N N N N N -8.222  25.988 9.519  -8.439  0.578   2.978  H44 A1CDL 106 
A1CDL H45 H45 H 0 1 N N N N N N -8.039  26.915 7.992  -7.973  -0.793  1.943  H45 A1CDL 107 
A1CDL H46 H46 H 0 1 N N N N N N -10.589 24.607 11.565 -10.019 1.670   0.234  H46 A1CDL 108 
A1CDL H47 H47 H 0 1 N N N N N N -11.559 27.385 12.426 -10.231 4.396   1.593  H47 A1CDL 109 
A1CDL H48 H48 H 0 1 N N N N N N -10.155 25.167 13.929 -12.328 2.727   0.128  H48 A1CDL 110 
A1CDL H49 H49 H 0 1 N N N N N N -12.105 24.658 15.035 -12.278 4.535   -1.546 H49 A1CDL 111 
A1CDL H50 H50 H 0 1 N N N N N N -12.270 23.455 13.034 -10.769 2.612   -1.877 H50 A1CDL 112 
A1CDL H51 H51 H 0 1 N N N N N N -14.526 24.232 14.331 -10.699 4.561   -3.461 H51 A1CDL 113 
A1CDL H52 H52 H 0 1 N N N N N N -14.586 23.185 12.872 -9.351  5.237   -2.514 H52 A1CDL 114 
A1CDL H53 H53 H 0 1 N N N N N N -8.304  22.450 4.494  -3.099  -1.974  -1.425 H53 A1CDL 115 
A1CDL H54 H54 H 0 1 N N N N N N -5.709  21.797 3.969  -0.717  -3.006  -1.859 H54 A1CDL 116 
A1CDL H55 H55 H 0 1 N N N N N N -7.752  19.985 2.557  -2.487  -5.151  -0.644 H55 A1CDL 117 
A1CDL H56 H56 H 0 1 N N N N N N -5.572  19.234 1.483  -1.131  -6.217  -2.633 H56 A1CDL 118 
A1CDL H57 H57 H 0 1 N N N N N N -4.693  20.560 2.316  0.152   -5.034  -2.282 H57 A1CDL 119 
A1CDL H58 H58 H 0 1 N N N N N N -6.216  22.131 0.779  0.421   -5.999  -0.013 H58 A1CDL 120 
A1CDL H59 H59 H 0 1 N N N N N N -6.360  20.654 -0.234 -0.861  -7.182  -0.364 H59 A1CDL 121 
A1CDL H60 H60 H 0 1 N N N N N N -4.072  20.635 -0.772 0.484   -8.083  -2.242 H60 A1CDL 122 
A1CDL H61 H61 H 0 1 N N N N N N -4.282  22.402 -0.529 1.767   -6.900  -1.891 H61 A1CDL 123 
A1CDL H62 H62 H 0 1 N N N N N N -3.228  22.386 1.558  2.036   -7.865  0.377  H62 A1CDL 124 
A1CDL H63 H63 H 0 1 N N N N N N -3.742  20.704 1.922  0.753   -9.048  0.026  H63 A1CDL 125 
A1CDL H64 H64 H 0 1 N N N N N N -2.032  19.820 0.371  2.099   -9.949  -1.852 H64 A1CDL 126 
A1CDL H65 H65 H 0 1 N N N N N N -1.546  21.492 -0.073 3.381   -8.766  -1.501 H65 A1CDL 127 
A1CDL H66 H66 H 0 1 N N N N N N -0.819  19.864 2.306  3.651   -9.731  0.767  H66 A1CDL 128 
A1CDL H67 H67 H 0 1 N N N N N N 0.008   21.288 1.588  2.368   -10.914 0.416  H67 A1CDL 129 
A1CDL H68 H68 H 0 1 N N N N N N -2.114  22.589 2.632  3.714   -11.815 -1.462 H68 A1CDL 130 
A1CDL H69 H69 H 0 1 N N N N N N -2.135  21.170 3.734  4.996   -10.632 -1.110 H69 A1CDL 131 
A1CDL H70 H70 H 0 1 N N N N N N -0.234  23.454 3.604  5.266   -11.597 1.158  H70 A1CDL 132 
A1CDL H71 H71 H 0 1 N N N N N N -0.591  22.327 4.957  3.983   -12.780 0.807  H71 A1CDL 133 
A1CDL H72 H72 H 0 1 N N N N N N 0.731   20.857 2.830  5.328   -13.682 -1.071 H72 A1CDL 134 
A1CDL H73 H73 H 0 1 N N N N N N 1.289   21.148 4.513  6.611   -12.498 -0.720 H73 A1CDL 135 
A1CDL H74 H74 H 0 1 N N N N N N 3.031   22.139 3.356  6.880   -13.463 1.548  H74 A1CDL 136 
A1CDL H75 H75 H 0 1 N N N N N N 1.994   22.592 1.961  5.598   -14.646 1.197  H75 A1CDL 137 
A1CDL H76 H76 H 0 1 N N N N N N 2.534   24.075 4.528  6.943   -15.548 -0.681 H76 A1CDL 138 
A1CDL H77 H77 H 0 1 N N N N N N 0.858   24.161 3.889  8.226   -14.364 -0.330 H77 A1CDL 139 
A1CDL H78 H78 H 0 1 N N N N N N 3.329   25.429 2.872  8.495   -15.329 1.938  H78 A1CDL 140 
A1CDL H79 H79 H 0 1 N N N N N N 1.614   25.791 2.481  7.213   -16.513 1.587  H79 A1CDL 141 
A1CDL H80 H80 H 0 1 N N N N N N 2.854   25.024 0.456  9.458   -17.506 1.242  H80 A1CDL 142 
A1CDL H81 H81 H 0 1 N N N N N N 3.281   23.495 1.296  8.558   -17.414 -0.291 H81 A1CDL 143 
A1CDL H82 H82 H 0 1 N N N N N N 1.565   23.856 0.905  9.841   -16.230 0.060  H82 A1CDL 144 
A1CDL H83 H83 H 0 1 N N N N N N -5.447  21.168 6.035  -1.071  -0.579  -1.468 H83 A1CDL 145 
A1CDL H84 H84 H 0 1 N N N N N N -8.626  28.255 9.791  -7.430  -1.184  4.236  H84 A1CDL 146 
A1CDL H85 H85 H 0 1 N N N N N N -15.953 25.047 12.699 -8.576  3.900   -4.336 H85 A1CDL 147 
A1CDL H86 H86 H 0 1 N N N N N N -12.861 26.847 15.173 -11.517 6.267   -0.085 H86 A1CDL 148 
A1CDL H87 H87 H 0 1 N N N N N N -10.687 26.610 15.720 -13.149 4.092   1.913  H87 A1CDL 149 
A1CDL H88 H88 H 0 1 N N N N N N -9.280  27.600 12.877 -10.325 2.506   3.054  H88 A1CDL 150 
A1CDL H89 H89 H 0 1 N N N N N N -12.451 23.785 10.308 -6.647  3.679   -1.742 H89 A1CDL 151 
A1CDL H90 H90 H 0 1 N N N N N N -12.869 22.326 7.552  -3.697  1.921   -1.767 H90 A1CDL 152 
A1CDL H91 H91 H 0 1 N N N N N N -9.559  20.550 4.968  -3.074  -3.751  0.869  H91 A1CDL 153 
# 
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 
A1CDL C91 C90 SING N N 1   
A1CDL C91 C92 SING N N 2   
A1CDL C90 C89 SING N N 3   
A1CDL C93 C92 SING N N 4   
A1CDL C93 C94 SING N N 5   
A1CDL CA1 CA0 SING N N 6   
A1CDL C89 C88 SING N N 7   
A1CDL C94 C95 SING N N 8   
A1CDL CA0 C99 SING N N 9   
A1CDL C88 C87 DOUB N E 10  
A1CDL C98 C97 SING N N 11  
A1CDL C98 C99 SING N N 12  
A1CDL C95 C96 SING N N 13  
A1CDL C97 C96 SING N N 14  
A1CDL C87 C86 SING N N 15  
A1CDL OA2 C86 SING N N 16  
A1CDL C86 C21 SING N N 17  
A1CDL O23 C24 SING N N 18  
A1CDL O23 C22 SING N N 19  
A1CDL C21 N20 SING N N 20  
A1CDL C21 C22 SING N N 21  
A1CDL C24 O29 SING N N 22  
A1CDL C24 C25 SING N N 23  
A1CDL N20 C18 SING N N 24  
A1CDL O85 C25 SING N N 25  
A1CDL O29 C28 SING N N 26  
A1CDL C16 C17 SING N N 27  
A1CDL C16 C15 SING N N 28  
A1CDL C18 C17 SING N N 29  
A1CDL C18 O19 DOUB N N 30  
A1CDL C25 C26 SING N N 31  
A1CDL C13 C14 SING N N 32  
A1CDL C13 C12 SING N N 33  
A1CDL C28 C30 SING N N 34  
A1CDL C28 C27 SING N N 35  
A1CDL C14 C15 SING N N 36  
A1CDL C26 C27 SING N N 37  
A1CDL C26 O84 SING N N 38  
A1CDL C30 O31 SING N N 39  
A1CDL C12 C11 SING N N 40  
A1CDL C27 O32 SING N N 41  
A1CDL C11 C10 SING N N 42  
A1CDL O32 C33 SING N N 43  
A1CDL C10 C09 SING N N 44  
A1CDL C33 O38 SING N N 45  
A1CDL C33 C34 SING N N 46  
A1CDL O38 C37 SING N N 47  
A1CDL C09 C08 SING N N 48  
A1CDL O83 C34 SING N N 49  
A1CDL C34 C35 SING N N 50  
A1CDL O40 C39 SING N N 51  
A1CDL C37 C39 SING N N 52  
A1CDL C37 C36 SING N N 53  
A1CDL C08 C07 SING N N 54  
A1CDL C35 C36 SING N N 55  
A1CDL C35 O42 SING N N 56  
A1CDL C36 O41 SING N N 57  
A1CDL C07 C06 SING N N 58  
A1CDL C06 C05 SING N N 59  
A1CDL C05 C04 SING N N 60  
A1CDL C04 C03 SING N N 61  
A1CDL C02 C03 SING N N 62  
A1CDL C02 C01 SING N N 63  
A1CDL C01 H1  SING N N 64  
A1CDL C01 H2  SING N N 65  
A1CDL C01 H3  SING N N 66  
A1CDL C02 H4  SING N N 67  
A1CDL C02 H5  SING N N 68  
A1CDL C03 H6  SING N N 69  
A1CDL C03 H7  SING N N 70  
A1CDL C04 H8  SING N N 71  
A1CDL C04 H9  SING N N 72  
A1CDL C05 H10 SING N N 73  
A1CDL C05 H11 SING N N 74  
A1CDL C06 H12 SING N N 75  
A1CDL C06 H13 SING N N 76  
A1CDL C07 H14 SING N N 77  
A1CDL C07 H15 SING N N 78  
A1CDL C08 H16 SING N N 79  
A1CDL C08 H17 SING N N 80  
A1CDL C09 H18 SING N N 81  
A1CDL C09 H19 SING N N 82  
A1CDL C10 H20 SING N N 83  
A1CDL C10 H21 SING N N 84  
A1CDL C11 H22 SING N N 85  
A1CDL C11 H23 SING N N 86  
A1CDL C12 H24 SING N N 87  
A1CDL C12 H25 SING N N 88  
A1CDL C13 H26 SING N N 89  
A1CDL C13 H27 SING N N 90  
A1CDL C14 H28 SING N N 91  
A1CDL C14 H29 SING N N 92  
A1CDL C15 H30 SING N N 93  
A1CDL C15 H31 SING N N 94  
A1CDL C16 H32 SING N N 95  
A1CDL C16 H33 SING N N 96  
A1CDL C17 H34 SING N N 97  
A1CDL C17 H35 SING N N 98  
A1CDL C21 H36 SING N N 99  
A1CDL C22 H37 SING N N 100 
A1CDL C22 H38 SING N N 101 
A1CDL C24 H39 SING N N 102 
A1CDL C25 H40 SING N N 103 
A1CDL C26 H41 SING N N 104 
A1CDL C27 H42 SING N N 105 
A1CDL C28 H43 SING N N 106 
A1CDL C30 H44 SING N N 107 
A1CDL C30 H45 SING N N 108 
A1CDL C33 H46 SING N N 109 
A1CDL C34 H47 SING N N 110 
A1CDL C35 H48 SING N N 111 
A1CDL C36 H49 SING N N 112 
A1CDL C37 H50 SING N N 113 
A1CDL C39 H51 SING N N 114 
A1CDL C39 H52 SING N N 115 
A1CDL C86 H53 SING N N 116 
A1CDL C87 H54 SING N N 117 
A1CDL C88 H55 SING N N 118 
A1CDL C89 H56 SING N N 119 
A1CDL C89 H57 SING N N 120 
A1CDL C90 H58 SING N N 121 
A1CDL C90 H59 SING N N 122 
A1CDL C91 H60 SING N N 123 
A1CDL C91 H61 SING N N 124 
A1CDL C92 H62 SING N N 125 
A1CDL C92 H63 SING N N 126 
A1CDL C93 H64 SING N N 127 
A1CDL C93 H65 SING N N 128 
A1CDL C94 H66 SING N N 129 
A1CDL C94 H67 SING N N 130 
A1CDL C95 H68 SING N N 131 
A1CDL C95 H69 SING N N 132 
A1CDL C96 H70 SING N N 133 
A1CDL C96 H71 SING N N 134 
A1CDL C97 H72 SING N N 135 
A1CDL C97 H73 SING N N 136 
A1CDL C98 H74 SING N N 137 
A1CDL C98 H75 SING N N 138 
A1CDL C99 H76 SING N N 139 
A1CDL C99 H77 SING N N 140 
A1CDL CA0 H78 SING N N 141 
A1CDL CA0 H79 SING N N 142 
A1CDL CA1 H80 SING N N 143 
A1CDL CA1 H81 SING N N 144 
A1CDL CA1 H82 SING N N 145 
A1CDL N20 H83 SING N N 146 
A1CDL O31 H84 SING N N 147 
A1CDL O40 H85 SING N N 148 
A1CDL O41 H86 SING N N 149 
A1CDL O42 H87 SING N N 150 
A1CDL O83 H88 SING N N 151 
A1CDL O84 H89 SING N N 152 
A1CDL O85 H90 SING N N 153 
A1CDL OA2 H91 SING N N 154 
# 
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 
A1CDL SMILES           ACDLabs              14.52   "CCCCCCCCCCCCC\C=C\C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCC"                                                                                                                                                                                                                                                   
A1CDL InChI            InChI                1.06    "InChI=1S/C48H91NO13/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(53)49-36(37(52)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-59-47-45(58)43(56)46(39(34-51)61-47)62-48-44(57)42(55)41(54)38(33-50)60-48/h29,31,36-39,41-48,50-52,54-58H,3-28,30,32-35H2,1-2H3,(H,49,53)/b31-29+/t36-,37+,38+,39+,41-,42-,43+,44+,45+,46+,47+,48-/m0/s1" 
A1CDL InChIKey         InChI                1.06    VOZHMDQUIRUFQW-LOTHNZFDSA-N                                                                                                                                                                                                                                                                                                                  
A1CDL SMILES_CANONICAL CACTVS               3.385   "CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC"                                                                                                                                                                                               
A1CDL SMILES           CACTVS               3.385   "CCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O)[CH](O)C=CCCCCCCCCCCCCC"                                                                                                                                                                                                                 
A1CDL SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O"                                                                                                                                                                                          
A1CDL SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O"                                                                                                                                                                                                                                                 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1CDL "SYSTEMATIC NAME" ACDLabs              14.52   "N-{(2S,3R,4E)-1-[(4-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl)oxy]-3-hydroxyoctadec-4-en-2-yl}octadecanamide"                                                                                                                              
A1CDL "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[(~{E},2~{S},3~{R})-1-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-octadec-4-en-2-yl]octadecanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CDL "Create component" 2025-05-21 RCSB 
A1CDL "Initial release"  2025-11-19 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1CDL 
_pdbx_chem_comp_synonyms.name         "ganglioside GD3 isomer fragment" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
