data_A1CB9
# 
_chem_comp.id                                    A1CB9 
_chem_comp.name                                  "N-{(2S,3R)-1-[(4-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}tetracosanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C54 H105 N O13" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-09 
_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                        976.410 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CB9 
_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        9OHZ 
_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 
A1CB9 C01  C1   C 0 1 N N N N N N 26.397 -16.584 -21.218 10.910  -17.866 2.076  C01  A1CB9 1   
A1CB9 C02  C2   C 0 1 N N N N N N 26.239 -15.397 -20.231 11.198  -16.364 2.100  C02  A1CB9 2   
A1CB9 C03  C3   C 0 1 N N N N N N 27.434 -15.302 -19.239 10.005  -15.607 1.511  C03  A1CB9 3   
A1CB9 C04  C4   C 0 1 N N N N N N 27.804 -16.697 -18.665 10.293  -14.105 1.534  C04  A1CB9 4   
A1CB9 C05  C5   C 0 1 N N N N N N 29.300 -16.758 -18.222 9.100   -13.348 0.945  C05  A1CB9 5   
A1CB9 C06  C6   C 0 1 N N N N N N 30.061 -15.450 -18.598 9.388   -11.846 0.969  C06  A1CB9 6   
A1CB9 C07  C7   C 0 1 N N N N N N 31.613 -15.641 -18.471 8.195   -11.089 0.380  C07  A1CB9 7   
A1CB9 C08  C8   C 0 1 N N N N N N 31.973 -16.593 -17.272 8.483   -9.587  0.403  C08  A1CB9 8   
A1CB9 C09  C9   C 0 1 N N N N N N 33.484 -17.036 -17.312 7.290   -8.830  -0.186 C09  A1CB9 9   
A1CB9 C10  C10  C 0 1 N N N N N N 33.789 -17.840 -18.622 7.577   -7.327  -0.162 C10  A1CB9 10  
A1CB9 C11  C11  C 0 1 N N N N N N 33.993 -19.387 -18.324 6.385   -6.571  -0.751 C11  A1CB9 11  
A1CB9 C12  C12  C 0 1 N N N N N N 34.610 -19.654 -16.888 6.673   -5.068  -0.728 C12  A1CB9 12  
A1CB9 C13  C13  C 0 1 N N N N N N 35.385 -21.034 -16.798 5.480   -4.312  -1.317 C13  A1CB9 13  
A1CB9 C14  C14  C 0 1 N N N N N N 35.987 -21.414 -18.205 5.767   -2.809  -1.293 C14  A1CB9 14  
A1CB9 C15  C15  C 0 1 N N N N N N 35.379 -22.536 -18.713 4.575   -2.053  -1.882 C15  A1CB9 15  
A1CB9 C16  C16  C 0 1 N N R N N N 35.147 -23.652 -19.796 4.862   -0.550  -1.859 C16  A1CB9 16  
A1CB9 C17  C17  C 0 1 N N S N N N 34.730 -23.042 -21.123 3.623   0.213   -2.331 C17  A1CB9 17  
A1CB9 C18  C18  C 0 1 N N N N N N 35.982 -22.993 -22.037 3.928   1.712   -2.359 C18  A1CB9 18  
A1CB9 C20  C19  C 0 1 N N R N N N 37.232 -24.754 -22.932 4.699   3.521   -0.987 C20  A1CB9 19  
A1CB9 C21  C20  C 0 1 N N R N N N 37.162 -26.251 -22.675 5.055   3.879   0.458  C21  A1CB9 20  
A1CB9 C22  C21  C 0 1 N N R N N N 38.508 -26.872 -22.878 5.448   5.358   0.528  C22  A1CB9 21  
A1CB9 C23  C22  C 0 1 N N S N N N 39.006 -26.662 -24.234 6.610   5.611   -0.437 C23  A1CB9 22  
A1CB9 C24  C23  C 0 1 N N R N N N 38.722 -25.250 -24.814 6.194   5.187   -1.848 C24  A1CB9 23  
A1CB9 C26  C24  C 0 1 N N N N N N 38.329 -25.643 -26.193 7.370   5.381   -2.807 C26  A1CB9 24  
A1CB9 C29  C25  C 0 1 N N S N N N 40.862 -27.946 -24.951 7.921   7.366   0.537  C29  A1CB9 25  
A1CB9 C30  C26  C 0 1 N N R N N N 41.900 -27.514 -26.003 8.283   8.844   0.369  C30  A1CB9 26  
A1CB9 C31  C27  C 0 1 N N S N N N 42.353 -28.688 -26.797 9.292   9.241   1.452  C31  A1CB9 27  
A1CB9 C32  C28  C 0 1 N N R N N N 42.929 -29.727 -25.951 8.690   8.943   2.828  C32  A1CB9 28  
A1CB9 C33  C29  C 0 1 N N R N N N 42.022 -30.102 -24.759 8.313   7.461   2.901  C33  A1CB9 29  
A1CB9 C35  C30  C 0 1 N N N N N N 42.851 -30.852 -23.786 7.656   7.168   4.252  C35  A1CB9 30  
A1CB9 C83  C31  C 0 1 N N N N N N 33.397 -21.071 -22.012 1.240   0.077   -1.841 C83  A1CB9 31  
A1CB9 C85  C32  C 0 1 N N N N N N 32.836 -19.635 -21.815 0.097   -0.186  -0.895 C85  A1CB9 32  
A1CB9 C86  C33  C 0 1 N N N N N N 33.570 -18.575 -22.708 -1.230  0.017   -1.629 C86  A1CB9 33  
A1CB9 C87  C34  C 0 1 N N N N N N 33.007 -17.151 -22.469 -2.390  -0.250  -0.669 C87  A1CB9 34  
A1CB9 C88  C35  C 0 1 N N N N N N 31.615 -17.199 -21.759 -3.717  -0.046  -1.403 C88  A1CB9 35  
A1CB9 C89  C36  C 0 1 N N N N N N 30.559 -16.271 -22.431 -4.877  -0.313  -0.442 C89  A1CB9 36  
A1CB9 C90  C37  C 0 1 N N N N N N 31.140 -14.860 -22.788 -6.204  -0.110  -1.176 C90  A1CB9 37  
A1CB9 C91  C38  C 0 1 N N N N N N 30.185 -13.707 -22.303 -7.365  -0.377  -0.215 C91  A1CB9 38  
A1CB9 C92  C39  C 0 1 N N N N N N 28.926 -13.521 -23.237 -8.692  -0.173  -0.950 C92  A1CB9 39  
A1CB9 C93  C40  C 0 1 N N N N N N 28.932 -12.128 -23.953 -9.852  -0.440  0.011  C93  A1CB9 40  
A1CB9 C94  C41  C 0 1 N N N N N N 27.735 -11.213 -23.491 -11.179 -0.237  -0.723 C94  A1CB9 41  
A1CB9 C95  C42  C 0 1 N N N N N N 26.704 -10.964 -24.657 -12.340 -0.504  0.238  C95  A1CB9 42  
A1CB9 C96  C43  C 0 1 N N N N N N 26.133 -9.497  -24.648 -13.666 -0.300  -0.496 C96  A1CB9 43  
A1CB9 C97  C44  C 0 1 N N N N N N 24.690 -9.441  -25.283 -14.827 -0.567  0.464  C97  A1CB9 44  
A1CB9 C98  C45  C 0 1 N N N N N N 24.722 -10.177 -26.660 -16.154 -0.364  -0.270 C98  A1CB9 45  
A1CB9 C99  C46  C 0 1 N N N N N N 23.529 -10.786 -26.939 -17.314 -0.631  0.691  C99  A1CB9 46  
A1CB9 CA0  C47  C 0 1 N N N N N N 22.399 -10.642 -25.872 -18.641 -0.427  -0.043 CA0  A1CB9 47  
A1CB9 CA1  C48  C 0 1 N N N N N N 21.008 -10.881 -26.575 -19.802 -0.695  0.917  CA1  A1CB9 48  
A1CB9 CA2  C49  C 0 1 N N N N N N 19.858 -11.123 -25.542 -21.128 -0.491  0.183  CA2  A1CB9 49  
A1CB9 CA3  C50  C 0 1 N N N N N N 20.370 -11.797 -24.231 -22.289 -0.758  1.144  CA3  A1CB9 50  
A1CB9 CA4  C51  C 0 1 N N N N N N 19.268 -11.879 -23.142 -23.616 -0.554  0.410  CA4  A1CB9 51  
A1CB9 CA5  C52  C 0 1 N N N N N N 19.420 -13.144 -22.249 -24.776 -0.822  1.371  CA5  A1CB9 52  
A1CB9 CA6  C53  C 0 1 N N N N N N 19.579 -12.799 -20.752 -26.103 -0.618  0.637  CA6  A1CB9 53  
A1CB9 CA7  C54  C 0 1 N N N N N N 18.902 -13.851 -19.848 -27.264 -0.885  1.597  CA7  A1CB9 54  
A1CB9 N82  N1   N 0 1 N N N N N N 34.208 -21.699 -20.952 2.512   -0.043  -1.411 N82  A1CB9 55  
A1CB9 O19  O1   O 0 1 N N N N N N 35.965 -24.220 -22.747 4.385   2.129   -1.070 O19  A1CB9 56  
A1CB9 O25  O2   O 0 1 N N N N N N 37.623 -24.434 -24.290 5.811   3.810   -1.836 O25  A1CB9 57  
A1CB9 O27  O3   O 0 1 N N N N N N 36.930 -25.555 -26.457 6.949   5.095   -4.142 O27  A1CB9 58  
A1CB9 O28  O4   O 0 1 N N N N N N 40.474 -26.828 -24.207 6.938   7.002   -0.434 O28  A1CB9 59  
A1CB9 O34  O5   O 0 1 N N N N N N 41.417 -28.930 -24.049 7.397   7.151   1.849  O34  A1CB9 60  
A1CB9 O36  O6   O 0 1 N N N N N N 43.688 -29.933 -23.106 7.410   5.765   4.367  O36  A1CB9 61  
A1CB9 O37  O7   O 0 1 N N N N N N 44.212 -29.263 -25.452 7.523   9.743   3.023  O37  A1CB9 62  
A1CB9 O38  O8   O 0 1 N N N N N N 43.401 -28.236 -27.763 9.580   10.637  1.348  O38  A1CB9 63  
A1CB9 O79  O9   O 0 1 N N N N N N 41.324 -26.556 -26.884 8.860   9.050   -0.922 O79  A1CB9 64  
A1CB9 O80  O10  O 0 1 N N N N N N 38.384 -28.305 -22.633 5.852   5.682   1.859  O80  A1CB9 65  
A1CB9 O81  O11  O 0 1 N N N N N N 36.781 -26.466 -21.335 3.924   3.645   1.300  O81  A1CB9 66  
A1CB9 O84  O12  O 0 1 N N N N N N 33.162 -21.652 -23.013 1.016   0.396   -2.990 O84  A1CB9 67  
A1CB9 OA8  O13  O 0 1 N N N N N N 34.143 -24.494 -19.357 5.960   -0.262  -2.728 OA8  A1CB9 68  
A1CB9 H1   H1   H 0 1 N N N N N N 25.533 -16.613 -21.898 11.760  -18.405 2.496  H1   A1CB9 69  
A1CB9 H2   H2   H 0 1 N N N N N N 27.320 -16.454 -21.803 10.019  -18.075 2.668  H2   A1CB9 70  
A1CB9 H3   H3   H 0 1 N N N N N N 26.450 -17.526 -20.653 10.747  -18.189 1.048  H3   A1CB9 71  
A1CB9 H4   H4   H 0 1 N N N N N N 26.180 -14.462 -20.807 11.361  -16.041 3.128  H4   A1CB9 72  
A1CB9 H5   H5   H 0 1 N N N N N N 25.311 -15.533 -19.657 12.089  -16.155 1.508  H5   A1CB9 73  
A1CB9 H6   H6   H 0 1 N N N N N N 28.306 -14.889 -19.767 9.842   -15.930 0.483  H6   A1CB9 74  
A1CB9 H7   H7   H 0 1 N N N N N N 27.158 -14.635 -18.409 9.114   -15.816 2.103  H7   A1CB9 75  
A1CB9 H8   H8   H 0 1 N N N N N N 27.165 -16.906 -17.794 10.456  -13.782 2.562  H8   A1CB9 76  
A1CB9 H9   H9   H 0 1 N N N N N N 27.630 -17.459 -19.439 11.184  -13.896 0.942  H9   A1CB9 77  
A1CB9 H10  H10  H 0 1 N N N N N N 29.345 -16.897 -17.132 8.937   -13.671 -0.083 H10  A1CB9 78  
A1CB9 H11  H11  H 0 1 N N N N N N 29.786 -17.610 -18.720 8.209   -13.557 1.537  H11  A1CB9 79  
A1CB9 H12  H12  H 0 1 N N N N N N 29.742 -14.642 -17.922 9.551   -11.523 1.997  H12  A1CB9 80  
A1CB9 H13  H13  H 0 1 N N N N N N 29.817 -15.178 -19.635 10.279  -11.637 0.376  H13  A1CB9 81  
A1CB9 H14  H14  H 0 1 N N N N N N 31.998 -16.078 -19.404 8.032   -11.412 -0.649 H14  A1CB9 82  
A1CB9 H15  H15  H 0 1 N N N N N N 32.083 -14.660 -18.304 7.304   -11.298 0.972  H15  A1CB9 83  
A1CB9 H16  H16  H 0 1 N N N N N N 31.782 -16.064 -16.327 8.646   -9.264  1.431  H16  A1CB9 84  
A1CB9 H17  H17  H 0 1 N N N N N N 31.337 -17.489 -17.325 9.374   -9.378  -0.189 H17  A1CB9 85  
A1CB9 H18  H18  H 0 1 N N N N N N 33.698 -17.672 -16.440 7.127   -9.153  -1.214 H18  A1CB9 86  
A1CB9 H19  H19  H 0 1 N N N N N N 34.124 -16.142 -17.280 6.399   -9.039  0.406  H19  A1CB9 87  
A1CB9 H20  H20  H 0 1 N N N N N N 34.706 -17.441 -19.081 7.741   -7.005  0.866  H20  A1CB9 88  
A1CB9 H21  H21  H 0 1 N N N N N N 32.947 -17.719 -19.320 8.469   -7.119  -0.755 H21  A1CB9 89  
A1CB9 H22  H22  H 0 1 N N N N N N 33.017 -19.890 -18.387 6.222   -6.894  -1.780 H22  A1CB9 90  
A1CB9 H23  H23  H 0 1 N N N N N N 34.671 -19.806 -19.082 5.494   -6.780  -0.159 H23  A1CB9 91  
A1CB9 H24  H24  H 0 1 N N N N N N 35.312 -18.841 -16.651 6.836   -4.746  0.300  H24  A1CB9 92  
A1CB9 H25  H25  H 0 1 N N N N N N 33.794 -19.661 -16.151 7.563   -4.860  -1.320 H25  A1CB9 93  
A1CB9 H26  H26  H 0 1 N N N N N N 34.688 -21.822 -16.476 5.317   -4.635  -2.345 H26  A1CB9 94  
A1CB9 H27  H27  H 0 1 N N N N N N 36.201 -20.945 -16.066 4.589   -4.521  -0.725 H27  A1CB9 95  
A1CB9 H28  H28  H 0 1 N N N N N N 37.064 -21.607 -18.095 5.931   -2.487  -0.265 H28  A1CB9 96  
A1CB9 H29  H29  H 0 1 N N N N N N 35.834 -20.576 -18.900 6.658   -2.601  -1.886 H29  A1CB9 97  
A1CB9 H30  H30  H 0 1 N N N N N N 34.342 -22.173 -18.659 4.412   -2.376  -2.911 H30  A1CB9 98  
A1CB9 H31  H31  H 0 1 N N N N N N 35.578 -23.203 -17.862 3.684   -2.262  -1.290 H31  A1CB9 99  
A1CB9 H32  H32  H 0 1 N N N N N N 36.090 -24.202 -19.934 5.113   -0.244  -0.843 H32  A1CB9 100 
A1CB9 H33  H33  H 0 1 N N N N N N 33.972 -23.685 -21.594 3.351   -0.120  -3.332 H33  A1CB9 101 
A1CB9 H34  H34  H 0 1 N N N N N N 36.898 -22.908 -21.434 4.701   1.913   -3.101 H34  A1CB9 102 
A1CB9 H35  H35  H 0 1 N N N N N N 35.920 -22.143 -22.732 3.024   2.262   -2.619 H35  A1CB9 103 
A1CB9 H36  H36  H 0 1 N N N N N N 37.947 -24.307 -22.225 3.837   4.108   -1.305 H36  A1CB9 104 
A1CB9 H37  H37  H 0 1 N N N N N N 36.437 -26.705 -23.367 5.890   3.263   0.791  H37  A1CB9 105 
A1CB9 H38  H38  H 0 1 N N N N N N 39.215 -26.437 -22.157 4.596   5.975   0.245  H38  A1CB9 106 
A1CB9 H39  H39  H 0 1 N N N N N N 38.566 -27.410 -24.910 7.478   5.032   -0.122 H39  A1CB9 107 
A1CB9 H40  H40  H 0 1 N N N N N N 39.657 -24.670 -24.835 5.352   5.795   -2.177 H40  A1CB9 108 
A1CB9 H41  H41  H 0 1 N N N N N N 38.645 -26.684 -26.357 7.719   6.412   -2.749 H41  A1CB9 109 
A1CB9 H42  H42  H 0 1 N N N N N N 38.854 -24.985 -26.901 8.181   4.707   -2.529 H42  A1CB9 110 
A1CB9 H43  H43  H 0 1 N N N N N N 39.995 -28.374 -25.476 8.813   6.755   0.398  H43  A1CB9 111 
A1CB9 H44  H44  H 0 1 N N N N N N 42.764 -27.076 -25.481 7.384   9.452   0.468  H44  A1CB9 112 
A1CB9 H45  H45  H 0 1 N N N N N N 41.499 -29.098 -27.357 10.209  8.667   1.322  H45  A1CB9 113 
A1CB9 H46  H46  H 0 1 N N N N N N 43.085 -30.633 -26.554 9.422   9.171   3.603  H46  A1CB9 114 
A1CB9 H47  H47  H 0 1 N N N N N N 41.216 -30.754 -25.127 9.210   6.851   2.793  H47  A1CB9 115 
A1CB9 H48  H48  H 0 1 N N N N N N 42.201 -31.366 -23.063 8.320   7.487   5.056  H48  A1CB9 116 
A1CB9 H49  H49  H 0 1 N N N N N N 43.467 -31.593 -24.317 6.713   7.709   4.323  H49  A1CB9 117 
A1CB9 H50  H50  H 0 1 N N N N N N 32.957 -19.351 -20.759 0.157   -1.212  -0.530 H50  A1CB9 118 
A1CB9 H51  H51  H 0 1 N N N N N N 31.767 -19.635 -22.075 0.156   0.503   -0.053 H51  A1CB9 119 
A1CB9 H52  H52  H 0 1 N N N N N N 33.433 -18.842 -23.766 -1.289  1.042   -1.995 H52  A1CB9 120 
A1CB9 H53  H53  H 0 1 N N N N N N 34.643 -18.582 -22.464 -1.288  -0.673  -2.471 H53  A1CB9 121 
A1CB9 H54  H54  H 0 1 N N N N N N 33.711 -16.589 -21.838 -2.330  -1.275  -0.303 H54  A1CB9 122 
A1CB9 H55  H55  H 0 1 N N N N N N 32.897 -16.642 -23.438 -2.331  0.440   0.173  H55  A1CB9 123 
A1CB9 H56  H56  H 0 1 N N N N N N 31.242 -18.233 -21.788 -3.776  0.979   -1.768 H56  A1CB9 124 
A1CB9 H57  H57  H 0 1 N N N N N N 31.744 -16.884 -20.713 -3.776  -0.736  -2.244 H57  A1CB9 125 
A1CB9 H58  H58  H 0 1 N N N N N N 29.714 -16.140 -21.739 -4.818  -1.339  -0.076 H58  A1CB9 126 
A1CB9 H59  H59  H 0 1 N N N N N N 30.205 -16.751 -23.355 -4.818  0.376   0.400  H59  A1CB9 127 
A1CB9 H60  H60  H 0 1 N N N N N N 32.119 -14.742 -22.301 -6.264  0.915   -1.541 H60  A1CB9 128 
A1CB9 H61  H61  H 0 1 N N N N N N 31.262 -14.789 -23.879 -6.263  -0.800  -2.018 H61  A1CB9 129 
A1CB9 H62  H62  H 0 1 N N N N N N 30.752 -12.765 -22.286 -7.305  -1.402  0.150  H62  A1CB9 130 
A1CB9 H63  H63  H 0 1 N N N N N N 29.837 -13.943 -21.287 -7.306  0.313   0.627  H63  A1CB9 131 
A1CB9 H64  H64  H 0 1 N N N N N N 28.015 -13.603 -22.626 -8.751  0.852   -1.315 H64  A1CB9 132 
A1CB9 H65  H65  H 0 1 N N N N N N 28.929 -14.313 -24.000 -8.751  -0.863  -1.791 H65  A1CB9 133 
A1CB9 H66  H66  H 0 1 N N N N N N 28.856 -12.288 -25.039 -9.793  -1.466  0.377  H66  A1CB9 134 
A1CB9 H67  H67  H 0 1 N N N N N N 29.878 -11.616 -23.723 -9.793  0.249   0.853  H67  A1CB9 135 
A1CB9 H68  H68  H 0 1 N N N N N N 28.136 -10.244 -23.157 -11.238 0.788   -1.088 H68  A1CB9 136 
A1CB9 H69  H69  H 0 1 N N N N N N 27.215 -11.703 -22.654 -11.238 -0.927  -1.565 H69  A1CB9 137 
A1CB9 H70  H70  H 0 1 N N N N N N 25.868 -11.670 -24.546 -12.280 -1.529  0.603  H70  A1CB9 138 
A1CB9 H71  H71  H 0 1 N N N N N N 27.208 -11.141 -25.618 -12.280 0.186   1.080  H71  A1CB9 139 
A1CB9 H72  H72  H 0 1 N N N N N N 26.805 -8.847  -25.227 -13.726 0.725   -0.862 H72  A1CB9 140 
A1CB9 H73  H73  H 0 1 N N N N N N 26.082 -9.139  -23.609 -13.725 -0.990  -1.338 H73  A1CB9 141 
A1CB9 H74  H74  H 0 1 N N N N N N 24.390 -8.393  -25.430 -14.767 -1.593  0.830  H74  A1CB9 142 
A1CB9 H75  H75  H 0 1 N N N N N N 23.971 -9.937  -24.614 -14.768 0.122   1.306  H75  A1CB9 143 
A1CB9 H76  H76  H 0 1 N N N N N N 25.514 -10.940 -26.638 -16.213 0.661   -0.635 H76  A1CB9 144 
A1CB9 H77  H77  H 0 1 N N N N N N 24.941 -9.444  -27.450 -16.213 -1.054  -1.112 H77  A1CB9 145 
A1CB9 H78  H78  H 0 1 N N N N N N 23.152 -10.363 -27.882 -17.255 -1.656  1.056  H78  A1CB9 146 
A1CB9 H79  H79  H 0 1 N N N N N N 23.727 -11.860 -27.072 -17.255 0.059   1.533  H79  A1CB9 147 
A1CB9 H80  H80  H 0 1 N N N N N N 22.544 -11.387 -25.076 -18.701 0.598   -0.409 H80  A1CB9 148 
A1CB9 H81  H81  H 0 1 N N N N N N 22.426 -9.632  -25.438 -18.700 -1.117  -0.885 H81  A1CB9 149 
A1CB9 H82  H82  H 0 1 N N N N N N 20.760 -9.997  -27.180 -19.742 -1.720  1.283  H82  A1CB9 150 
A1CB9 H83  H83  H 0 1 N N N N N N 21.088 -11.762 -27.229 -19.743 -0.005  1.759  H83  A1CB9 151 
A1CB9 H84  H84  H 0 1 N N N N N N 19.402 -10.155 -25.287 -21.188 0.534   -0.182 H84  A1CB9 152 
A1CB9 H85  H85  H 0 1 N N N N N N 19.101 -11.775 -26.002 -21.188 -1.181  -0.659 H85  A1CB9 153 
A1CB9 H86  H86  H 0 1 N N N N N N 20.711 -12.816 -24.467 -22.229 -1.783  1.510  H86  A1CB9 154 
A1CB9 H87  H87  H 0 1 N N N N N N 21.213 -11.210 -23.838 -22.230 -0.068  1.986  H87  A1CB9 155 
A1CB9 H88  H88  H 0 1 N N N N N N 19.332 -10.985 -22.504 -23.675 0.471   0.045  H88  A1CB9 156 
A1CB9 H89  H89  H 0 1 N N N N N N 18.285 -11.908 -23.634 -23.675 -1.244  -0.432 H89  A1CB9 157 
A1CB9 H90  H90  H 0 1 N N N N N N 18.525 -13.772 -22.373 -24.717 -1.847  1.736  H90  A1CB9 158 
A1CB9 H91  H91  H 0 1 N N N N N N 20.309 -13.703 -22.578 -24.717 -0.132  2.213  H91  A1CB9 159 
A1CB9 H92  H92  H 0 1 N N N N N N 20.651 -12.756 -20.508 -26.163 0.407   0.271  H92  A1CB9 160 
A1CB9 H93  H93  H 0 1 N N N N N N 19.120 -11.817 -20.562 -26.162 -1.308  -0.205 H93  A1CB9 161 
A1CB9 H94  H94  H 0 1 N N N N N N 19.037 -13.570 -18.793 -27.204 -1.910  1.963  H94  A1CB9 162 
A1CB9 H95  H95  H 0 1 N N N N N N 17.828 -13.897 -20.080 -27.205 -0.195  2.439  H95  A1CB9 163 
A1CB9 H96  H96  H 0 1 N N N N N N 19.358 -14.836 -20.027 -28.209 -0.740  1.074  H96  A1CB9 164 
A1CB9 H97  H97  H 0 1 N N N N N N 34.399 -21.196 -20.109 2.692   -0.298  -0.493 H97  A1CB9 165 
A1CB9 H98  H98  H 0 1 N N N N N N 36.759 -25.821 -27.353 7.645   5.198   -4.805 H98  A1CB9 166 
A1CB9 H99  H99  H 0 1 N N N N N N 44.227 -30.400 -22.478 6.994   5.506   5.201  H99  A1CB9 167 
A1CB9 H100 H100 H 0 0 N N N N N N 44.598 -29.932 -24.899 7.688   10.695  2.984  H100 A1CB9 168 
A1CB9 H101 H101 H 0 0 N N N N N N 43.699 -28.977 -28.277 9.957   10.898  0.497  H101 A1CB9 169 
A1CB9 H102 H102 H 0 0 N N N N N N 41.032 -25.802 -26.385 8.276   8.815   -1.656 H102 A1CB9 170 
A1CB9 H103 H103 H 0 0 N N N N N N 38.060 -28.449 -21.752 5.166   5.539   2.525  H103 A1CB9 171 
A1CB9 H104 H104 H 0 0 N N N N N N 36.734 -27.399 -21.164 3.617   2.728   1.301  H104 A1CB9 172 
A1CB9 H105 H105 H 0 0 N N N N N N 34.394 -24.881 -18.527 5.837   -0.576  -3.634 H105 A1CB9 173 
# 
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 
A1CB9 O38 C31  SING N N 1   
A1CB9 C99 C98  SING N N 2   
A1CB9 C99 CA0  SING N N 3   
A1CB9 O79 C30  SING N N 4   
A1CB9 C31 C30  SING N N 5   
A1CB9 C31 C32  SING N N 6   
A1CB9 C98 C97  SING N N 7   
A1CB9 CA1 CA0  SING N N 8   
A1CB9 CA1 CA2  SING N N 9   
A1CB9 O27 C26  SING N N 10  
A1CB9 C26 C24  SING N N 11  
A1CB9 C30 C29  SING N N 12  
A1CB9 C32 O37  SING N N 13  
A1CB9 C32 C33  SING N N 14  
A1CB9 CA2 CA3  SING N N 15  
A1CB9 C97 C96  SING N N 16  
A1CB9 C29 O28  SING N N 17  
A1CB9 C29 O34  SING N N 18  
A1CB9 C24 O25  SING N N 19  
A1CB9 C24 C23  SING N N 20  
A1CB9 C33 O34  SING N N 21  
A1CB9 C33 C35  SING N N 22  
A1CB9 C95 C96  SING N N 23  
A1CB9 C95 C94  SING N N 24  
A1CB9 O25 C20  SING N N 25  
A1CB9 C23 O28  SING N N 26  
A1CB9 C23 C22  SING N N 27  
A1CB9 CA3 CA4  SING N N 28  
A1CB9 C93 C94  SING N N 29  
A1CB9 C93 C92  SING N N 30  
A1CB9 C35 O36  SING N N 31  
A1CB9 C92 C91  SING N N 32  
A1CB9 CA4 CA5  SING N N 33  
A1CB9 O84 C83  DOUB N N 34  
A1CB9 C20 O19  SING N N 35  
A1CB9 C20 C21  SING N N 36  
A1CB9 C22 C21  SING N N 37  
A1CB9 C22 O80  SING N N 38  
A1CB9 C90 C89  SING N N 39  
A1CB9 C90 C91  SING N N 40  
A1CB9 O19 C18  SING N N 41  
A1CB9 C86 C87  SING N N 42  
A1CB9 C86 C85  SING N N 43  
A1CB9 C21 O81  SING N N 44  
A1CB9 C87 C88  SING N N 45  
A1CB9 C89 C88  SING N N 46  
A1CB9 CA5 CA6  SING N N 47  
A1CB9 C18 C17  SING N N 48  
A1CB9 C83 C85  SING N N 49  
A1CB9 C83 N82  SING N N 50  
A1CB9 C01 C02  SING N N 51  
A1CB9 C17 N82  SING N N 52  
A1CB9 C17 C16  SING N N 53  
A1CB9 CA6 CA7  SING N N 54  
A1CB9 C02 C03  SING N N 55  
A1CB9 C16 OA8  SING N N 56  
A1CB9 C16 C15  SING N N 57  
A1CB9 C03 C04  SING N N 58  
A1CB9 C15 C14  SING N N 59  
A1CB9 C04 C05  SING N N 60  
A1CB9 C10 C11  SING N N 61  
A1CB9 C10 C09  SING N N 62  
A1CB9 C06 C07  SING N N 63  
A1CB9 C06 C05  SING N N 64  
A1CB9 C07 C08  SING N N 65  
A1CB9 C11 C12  SING N N 66  
A1CB9 C14 C13  SING N N 67  
A1CB9 C09 C08  SING N N 68  
A1CB9 C12 C13  SING N N 69  
A1CB9 C01 H1   SING N N 70  
A1CB9 C01 H2   SING N N 71  
A1CB9 C01 H3   SING N N 72  
A1CB9 C02 H4   SING N N 73  
A1CB9 C02 H5   SING N N 74  
A1CB9 C03 H6   SING N N 75  
A1CB9 C03 H7   SING N N 76  
A1CB9 C04 H8   SING N N 77  
A1CB9 C04 H9   SING N N 78  
A1CB9 C05 H10  SING N N 79  
A1CB9 C05 H11  SING N N 80  
A1CB9 C06 H12  SING N N 81  
A1CB9 C06 H13  SING N N 82  
A1CB9 C07 H14  SING N N 83  
A1CB9 C07 H15  SING N N 84  
A1CB9 C08 H16  SING N N 85  
A1CB9 C08 H17  SING N N 86  
A1CB9 C09 H18  SING N N 87  
A1CB9 C09 H19  SING N N 88  
A1CB9 C10 H20  SING N N 89  
A1CB9 C10 H21  SING N N 90  
A1CB9 C11 H22  SING N N 91  
A1CB9 C11 H23  SING N N 92  
A1CB9 C12 H24  SING N N 93  
A1CB9 C12 H25  SING N N 94  
A1CB9 C13 H26  SING N N 95  
A1CB9 C13 H27  SING N N 96  
A1CB9 C14 H28  SING N N 97  
A1CB9 C14 H29  SING N N 98  
A1CB9 C15 H30  SING N N 99  
A1CB9 C15 H31  SING N N 100 
A1CB9 C16 H32  SING N N 101 
A1CB9 C17 H33  SING N N 102 
A1CB9 C18 H34  SING N N 103 
A1CB9 C18 H35  SING N N 104 
A1CB9 C20 H36  SING N N 105 
A1CB9 C21 H37  SING N N 106 
A1CB9 C22 H38  SING N N 107 
A1CB9 C23 H39  SING N N 108 
A1CB9 C24 H40  SING N N 109 
A1CB9 C26 H41  SING N N 110 
A1CB9 C26 H42  SING N N 111 
A1CB9 C29 H43  SING N N 112 
A1CB9 C30 H44  SING N N 113 
A1CB9 C31 H45  SING N N 114 
A1CB9 C32 H46  SING N N 115 
A1CB9 C33 H47  SING N N 116 
A1CB9 C35 H48  SING N N 117 
A1CB9 C35 H49  SING N N 118 
A1CB9 C85 H50  SING N N 119 
A1CB9 C85 H51  SING N N 120 
A1CB9 C86 H52  SING N N 121 
A1CB9 C86 H53  SING N N 122 
A1CB9 C87 H54  SING N N 123 
A1CB9 C87 H55  SING N N 124 
A1CB9 C88 H56  SING N N 125 
A1CB9 C88 H57  SING N N 126 
A1CB9 C89 H58  SING N N 127 
A1CB9 C89 H59  SING N N 128 
A1CB9 C90 H60  SING N N 129 
A1CB9 C90 H61  SING N N 130 
A1CB9 C91 H62  SING N N 131 
A1CB9 C91 H63  SING N N 132 
A1CB9 C92 H64  SING N N 133 
A1CB9 C92 H65  SING N N 134 
A1CB9 C93 H66  SING N N 135 
A1CB9 C93 H67  SING N N 136 
A1CB9 C94 H68  SING N N 137 
A1CB9 C94 H69  SING N N 138 
A1CB9 C95 H70  SING N N 139 
A1CB9 C95 H71  SING N N 140 
A1CB9 C96 H72  SING N N 141 
A1CB9 C96 H73  SING N N 142 
A1CB9 C97 H74  SING N N 143 
A1CB9 C97 H75  SING N N 144 
A1CB9 C98 H76  SING N N 145 
A1CB9 C98 H77  SING N N 146 
A1CB9 C99 H78  SING N N 147 
A1CB9 C99 H79  SING N N 148 
A1CB9 CA0 H80  SING N N 149 
A1CB9 CA0 H81  SING N N 150 
A1CB9 CA1 H82  SING N N 151 
A1CB9 CA1 H83  SING N N 152 
A1CB9 CA2 H84  SING N N 153 
A1CB9 CA2 H85  SING N N 154 
A1CB9 CA3 H86  SING N N 155 
A1CB9 CA3 H87  SING N N 156 
A1CB9 CA4 H88  SING N N 157 
A1CB9 CA4 H89  SING N N 158 
A1CB9 CA5 H90  SING N N 159 
A1CB9 CA5 H91  SING N N 160 
A1CB9 CA6 H92  SING N N 161 
A1CB9 CA6 H93  SING N N 162 
A1CB9 CA7 H94  SING N N 163 
A1CB9 CA7 H95  SING N N 164 
A1CB9 CA7 H96  SING N N 165 
A1CB9 N82 H97  SING N N 166 
A1CB9 O27 H98  SING N N 167 
A1CB9 O36 H99  SING N N 168 
A1CB9 O37 H100 SING N N 169 
A1CB9 O38 H101 SING N N 170 
A1CB9 O79 H102 SING N N 171 
A1CB9 O80 H103 SING N N 172 
A1CB9 O81 H104 SING N N 173 
A1CB9 OA8 H105 SING N N 174 
# 
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 
A1CB9 SMILES           ACDLabs              14.52   "CCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC"                                                                                                                                                                                                                                            
A1CB9 InChI            InChI                1.06    "InChI=1S/C54H105NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-46(59)55-42(43(58)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)41-65-53-51(64)49(62)52(45(40-57)67-53)68-54-50(63)48(61)47(60)44(39-56)66-54/h42-45,47-54,56-58,60-64H,3-41H2,1-2H3,(H,55,59)/t42-,43+,44+,45+,47-,48-,49+,50+,51+,52+,53+,54-/m0/s1" 
A1CB9 InChIKey         InChI                1.06    JRPWXSMBCYEJCN-DJSCMYBVSA-N                                                                                                                                                                                                                                                                                                              
A1CB9 SMILES_CANONICAL CACTVS               3.385   "CCCCCCCCCCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCC"                                                                                                                                                                                        
A1CB9 SMILES           CACTVS               3.385   "CCCCCCCCCCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCC"                                                                                                                                                                                                        
A1CB9 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCCCCCCCCCCCCCCCCCCCCCCC(=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](CCCCCCCCCCCCCCC)O"                                                                                                                                                                                   
A1CB9 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)C(CCCCCCCCCCCCCCC)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 
A1CB9 "SYSTEMATIC NAME" ACDLabs              14.52   "N-{(2S,3R)-1-[(4-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}tetracosanamide"                                                                                                                            
A1CB9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[(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-octadecan-2-yl]tetracosanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CB9 "Create component" 2025-05-09 RCSB 
A1CB9 "Initial release"  2025-11-19 RCSB 
# 
