data_A1CB4
# 
_chem_comp.id                                    A1CB4 
_chem_comp.name                                  "(2S,3R,4E)-3-hydroxy-2-octadecanamidooctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C70 H125 N3 O29" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "ganglioside GD3" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-09 
_chem_comp.pdbx_modified_date                    2025-12-01 
_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                        1472.744 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CB4 
_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        9OHT 
_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 
A1CB4 C01  C1   C 0 1 N N N N N N 1.310  27.940 8.374  25.564  -7.908 -1.619 C01  A1CB4 1   
A1CB4 C02  C2   C 0 1 N N N N N N 1.648  26.435 8.331  24.637  -6.691 -1.633 C02  A1CB4 2   
A1CB4 C03  C3   C 0 1 N N N N N N 0.982  25.659 9.485  23.193  -7.147 -1.412 C03  A1CB4 3   
A1CB4 C04  C4   C 0 1 N N N N N N 0.488  26.599 10.605 22.266  -5.930 -1.426 C04  A1CB4 4   
A1CB4 C05  C5   C 0 1 N N N N N N 0.653  25.982 12.010 20.822  -6.387 -1.205 C05  A1CB4 5   
A1CB4 C06  C6   C 0 1 N N N N N N 1.831  24.986 12.073 19.895  -5.170 -1.220 C06  A1CB4 6   
A1CB4 C07  C7   C 0 1 N N N N N N 1.367  23.589 12.543 18.451  -5.626 -0.999 C07  A1CB4 7   
A1CB4 C08  C8   C 0 1 N N N N N N 1.185  23.549 14.077 17.524  -4.409 -1.013 C08  A1CB4 8   
A1CB4 C09  C9   C 0 1 N N N N N N 2.553  23.606 14.791 16.080  -4.865 -0.792 C09  A1CB4 9   
A1CB4 C10  C10  C 0 1 N N N N N N 3.104  23.118 16.153 15.153  -3.649 -0.807 C10  A1CB4 10  
A1CB4 C11  C11  C 0 1 N N N N N N 2.308  21.902 16.679 13.709  -4.105 -0.585 C11  A1CB4 11  
A1CB4 C12  C12  C 0 1 N N N N N N 3.235  20.665 16.784 12.782  -2.888 -0.600 C12  A1CB4 12  
A1CB4 C13  C13  C 0 1 N N N N N N 4.658  21.074 17.227 11.339  -3.344 -0.379 C13  A1CB4 13  
A1CB4 C14  C14  C 0 1 N N N N N N 4.790  21.021 18.760 10.411  -2.127 -0.393 C14  A1CB4 14  
A1CB4 C15  C15  C 0 1 N N N N N N 4.929  19.569 19.268 8.968   -2.584 -0.172 C15  A1CB4 15  
A1CB4 C16  C16  C 0 1 N N N N N N 6.244  19.370 20.067 8.040   -1.367 -0.186 C16  A1CB4 16  
A1CB4 C17  C17  C 0 1 N N N N N N 7.137  20.637 20.051 6.597   -1.823 0.035  C17  A1CB4 17  
A1CB4 C18  C18  C 0 1 N N N N N N 7.213  21.318 21.440 5.683   -0.624 0.020  C18  A1CB4 18  
A1CB4 C21  C19  C 0 1 N N S N N N 8.385  22.842 23.079 3.469   0.379  0.183  C21  A1CB4 19  
A1CB4 C22  C20  C 0 1 N N N N N N 9.510  22.179 23.955 2.059   -0.059 -0.219 C22  A1CB4 20  
A1CB4 C24  C21  C 0 1 N N R N N N 10.512 22.333 26.144 0.206   -1.397 0.502  C24  A1CB4 21  
A1CB4 C25  C22  C 0 1 N N R N N N 9.862  21.085 26.807 -0.213  -2.411 1.570  C25  A1CB4 22  
A1CB4 C26  C23  C 0 1 N N R N N N 10.841 20.268 27.525 -1.650  -2.864 1.297  C26  A1CB4 23  
A1CB4 C27  C24  C 0 1 N N S N N N 12.067 19.927 26.779 -2.565  -1.635 1.272  C27  A1CB4 24  
A1CB4 C28  C25  C 0 1 N N R N N N 12.682 21.163 26.241 -2.055  -0.651 0.215  C28  A1CB4 25  
A1CB4 C30  C26  C 0 1 N N N N N N 13.900 20.809 25.381 -2.928  0.605  0.225  C30  A1CB4 26  
A1CB4 C33  C27  C 0 1 N N S N N N 13.390 17.988 27.429 -4.767  -2.134 2.075  C33  A1CB4 27  
A1CB4 C34  C28  C 0 1 N N R N N N 14.690 17.657 28.185 -6.219  -2.216 1.595  C34  A1CB4 28  
A1CB4 C35  C29  C 0 1 N N S N N N 15.123 16.265 27.935 -7.141  -2.378 2.807  C35  A1CB4 29  
A1CB4 C36  C30  C 0 1 N N S N N N 14.050 15.284 28.178 -6.717  -3.623 3.594  C36  A1CB4 30  
A1CB4 C37  C31  C 0 1 N N R N N N 12.761 15.674 27.434 -5.247  -3.487 3.997  C37  A1CB4 31  
A1CB4 C39  C32  C 0 1 N N N N N N 11.649 14.664 27.798 -4.799  -4.753 4.730  C39  A1CB4 32  
A1CB4 C43  C33  C 0 1 N N S N N N 17.333 15.415 28.102 -9.317  -1.391 2.619  C43  A1CB4 33  
A1CB4 C44  C34  C 0 1 N N N N N N 18.621 15.964 28.718 -10.758 -1.705 2.210  C44  A1CB4 34  
A1CB4 C45  C35  C 0 1 N N S N N N 19.793 15.526 27.940 -11.625 -0.462 2.430  C45  A1CB4 35  
A1CB4 C46  C36  C 0 1 N N R N N N 19.755 16.113 26.599 -11.036 0.706  1.632  C46  A1CB4 36  
A1CB4 C47  C37  C 0 1 N N R N N N 18.418 15.949 25.867 -9.583  0.926  2.063  C47  A1CB4 37  
A1CB4 C49  C38  C 0 1 N N S N N N 18.214 17.276 25.041 -8.969  2.052  1.229  C49  A1CB4 38  
A1CB4 C50  C39  C 0 1 N N R N N N 17.544 17.021 23.609 -8.961  1.647  -0.246 C50  A1CB4 39  
A1CB4 C51  C40  C 0 1 N N N N N N 16.884 18.343 23.151 -8.476  2.824  -1.095 C51  A1CB4 40  
A1CB4 C54  C41  C 0 1 N N S N N N 18.619 15.652 21.809 -8.251  -0.136 -1.682 C54  A1CB4 41  
A1CB4 C55  C42  C 0 1 N N N N N N 18.737 16.202 20.374 -7.160  -1.197 -1.842 C55  A1CB4 42  
A1CB4 C56  C43  C 0 1 N N S N N N 18.447 15.252 19.276 -7.308  -1.869 -3.211 C56  A1CB4 43  
A1CB4 C57  C44  C 0 1 N N R N N N 17.292 14.385 19.529 -7.240  -0.797 -4.303 C57  A1CB4 44  
A1CB4 C58  C45  C 0 1 N N R N N N 17.404 13.800 20.930 -8.328  0.250  -4.048 C58  A1CB4 45  
A1CB4 C60  C46  C 0 1 N N R N N N 16.295 12.705 21.122 -8.229  1.356  -5.100 C60  A1CB4 46  
A1CB4 C61  C47  C 0 1 N N R N N N 16.580 11.782 22.333 -9.286  2.425  -4.818 C61  A1CB4 47  
A1CB4 C62  C48  C 0 1 N N N N N N 15.988 10.366 22.124 -9.122  3.579  -5.809 C62  A1CB4 48  
A1CB4 C67  C49  C 0 1 N N N N N N 16.873 13.269 17.225 -6.420  -1.971 -6.274 C67  A1CB4 49  
A1CB4 C69  C50  C 0 1 N N N N N N 16.964 12.000 16.346 -6.641  -2.610 -7.621 C69  A1CB4 50  
A1CB4 C71  C51  C 0 1 N N N N N N 19.817 14.808 22.148 -9.605  -0.796 -1.724 C71  A1CB4 51  
A1CB4 C76  C52  C 0 1 N N N N N N 21.882 16.268 25.191 -12.932 2.168  1.181  C76  A1CB4 52  
A1CB4 C78  C53  C 0 1 N N N N N N 21.928 17.798 25.423 -13.733 3.416  1.449  C78  A1CB4 53  
A1CB4 C80  C54  C 0 1 N N N N N N 17.314 13.924 28.260 -9.273  -1.057 4.088  C80  A1CB4 54  
A1CB4 C86  C55  C 0 1 N N R N N N 8.623  24.378 22.871 3.430   1.007  1.578  C86  A1CB4 55  
A1CB4 C87  C56  C 0 1 N N N N N N 7.979  24.935 21.566 4.818   1.439  1.974  C87  A1CB4 56  
A1CB4 C88  C57  C 0 1 N N N N N N 8.788  25.376 20.584 5.041   2.678  2.335  C88  A1CB4 57  
A1CB4 C89  C58  C 0 1 N N N N N N 8.222  25.952 19.256 6.430   3.109  2.730  C89  A1CB4 58  
A1CB4 C90  C59  C 0 1 N N N N N N 6.776  25.474 18.942 6.854   4.308  1.879  C90  A1CB4 59  
A1CB4 C91  C60  C 0 1 N N N N N N 6.754  24.111 18.192 8.264   4.746  2.281  C91  A1CB4 60  
A1CB4 C92  C61  C 0 1 N N N N N N 6.705  24.256 16.644 8.688   5.944  1.430  C92  A1CB4 61  
A1CB4 C93  C62  C 0 1 N N N N N N 6.213  25.650 16.190 10.097  6.382  1.832  C93  A1CB4 62  
A1CB4 C94  C63  C 0 1 N N N N N N 5.906  25.712 14.673 10.521  7.581  0.980  C94  A1CB4 63  
A1CB4 C95  C64  C 0 1 N N N N N N 6.659  24.626 13.870 11.931  8.018  1.383  C95  A1CB4 64  
A1CB4 C96  C65  C 0 1 N N N N N N 6.337  24.732 12.361 12.355  9.217  0.531  C96  A1CB4 65  
A1CB4 C97  C66  C 0 1 N N N N N N 5.600  26.048 12.009 13.765  9.655  0.933  C97  A1CB4 66  
A1CB4 C98  C67  C 0 1 N N N N N N 5.671  26.364 10.495 14.189  10.853 0.082  C98  A1CB4 67  
A1CB4 C99  C68  C 0 1 N N N N N N 6.832  25.607 9.807  15.599  11.291 0.484  C99  A1CB4 68  
A1CB4 CA0  C69  C 0 1 N N N N N N 6.777  25.714 8.264  16.023  12.490 -0.368 CA0  A1CB4 69  
A1CB4 CA1  C70  C 0 1 N N N N N N 5.493  26.423 7.784  17.433  12.927 0.034  CA1  A1CB4 70  
A1CB4 N20  N1   N 0 1 N N N N N N 8.341  22.201 21.750 4.357   -0.786 0.197  N20  A1CB4 71  
A1CB4 N66  N2   N 0 1 N N N N N N 17.347 13.213 18.619 -7.455  -1.417 -5.613 N66  A1CB4 72  
A1CB4 N75  N3   N 0 1 N N N N N N 20.802 15.459 25.780 -11.815 1.919  1.892  N75  A1CB4 73  
A1CB4 O19  O1   O 0 1 N N N N N N 6.372  21.138 22.253 6.142   0.485  -0.150 O19  A1CB4 74  
A1CB4 O23  O2   O 0 1 N N N N N N 9.569  22.885 25.201 1.527   -0.928 0.782  O23  A1CB4 75  
A1CB4 O29  O3   O 0 1 N N N N N N 11.789 21.987 25.408 -0.703  -0.295 0.511  O29  A1CB4 76  
A1CB4 O31  O4   O 0 1 N N N N N N 15.032 20.714 26.220 -2.536  1.466  -0.846 O31  A1CB4 77  
A1CB4 O32  O5   O 0 1 N N N N N N 13.001 19.338 27.779 -3.897  -2.038 0.946  O32  A1CB4 78  
A1CB4 O38  O6   O 0 1 N N N N N N 12.326 17.045 27.787 -4.448  -3.308 2.825  O38  A1CB4 79  
A1CB4 O40  O7   O 0 1 N N N N N N 11.413 13.850 26.670 -3.463  -4.580 5.207  O40  A1CB4 80  
A1CB4 O41  O8   O 0 1 N N N N N N 13.785 15.240 29.559 -6.883  -4.784 2.776  O41  A1CB4 81  
A1CB4 O42  O9   O 0 1 N N N N N N 16.238 15.969 28.841 -8.491  -2.529 2.364  O42  A1CB4 82  
A1CB4 O48  O10  O 0 1 N N N N N N 17.190 15.738 26.672 -8.840  -0.277 1.862  O48  A1CB4 83  
A1CB4 O52  O11  O 0 1 N N N N N N 17.780 19.401 23.400 -7.202  3.262  -0.618 O52  A1CB4 84  
A1CB4 O53  O12  O 0 1 N N N N N N 18.660 16.816 22.708 -8.085  0.534  -0.431 O53  A1CB4 85  
A1CB4 O59  O13  O 0 1 N N N N N N 17.415 14.837 21.981 -8.151  0.813  -2.747 O59  A1CB4 86  
A1CB4 O63  O14  O 0 1 N N N N N N 15.779 9.788  23.393 -10.029 4.630  -5.470 O63  A1CB4 87  
A1CB4 O64  O15  O 0 1 N N N N N N 17.968 11.664 22.451 -10.589 1.856  -4.961 O64  A1CB4 88  
A1CB4 O65  O16  O 0 1 N N N N N N 15.055 13.325 21.322 -6.929  1.947  -5.049 O65  A1CB4 89  
A1CB4 O68  O17  O 0 1 N N N N N N 16.434 14.270 16.770 -5.310  -1.956 -5.785 O68  A1CB4 90  
A1CB4 O70  O18  O 0 1 N N N N N N 18.201 16.004 18.105 -6.250  -2.810 -3.399 O70  A1CB4 91  
A1CB4 O72  O19  O 0 1 N N N N N N 20.877 14.890 21.466 -10.365 -0.674 -0.793 O72  A1CB4 92  
A1CB4 O73  O20  O 0 1 N N N N N N 19.774 14.024 23.137 -9.966  -1.520 -2.795 O73  A1CB4 93  
A1CB4 O74  O21  O 0 1 N N N N N N 17.398 18.159 25.782 -9.741  3.243  1.393  O74  A1CB4 94  
A1CB4 O77  O22  O 0 1 N N N N N N 22.719 15.744 24.537 -13.293 1.387  0.326  O77  A1CB4 95  
A1CB4 O79  O23  O 0 1 N N N N N N 20.953 15.984 28.584 -12.957 -0.722 1.982  O79  A1CB4 96  
A1CB4 O81  O24  O 0 1 N N N N N N 17.337 13.425 29.417 -10.054 -0.082 4.577  O81  A1CB4 97  
A1CB4 O82  O25  O 0 1 N N N N N N 17.263 13.167 27.253 -8.534  -1.667 4.824  O82  A1CB4 98  
A1CB4 O83  O26  O 0 1 N N N N N N 15.706 18.525 27.731 -6.558  -1.018 0.893  O83  A1CB4 99  
A1CB4 O84  O27  O 0 1 N N N N N N 10.211 19.072 27.913 -2.075  -3.755 2.331  O84  A1CB4 100 
A1CB4 O85  O28  O 0 1 N N N N N N 8.865  21.515 27.706 0.661   -3.541 1.524  O85  A1CB4 101 
A1CB4 OA2  O29  O 0 1 N N N N N N 8.038  25.050 23.965 2.563   2.144  1.564  OA2  A1CB4 102 
A1CB4 H1   H1   H 0 1 N N N N N N 1.805  28.452 7.535  25.486  -8.413 -0.656 H1   A1CB4 103 
A1CB4 H2   H2   H 0 1 N N N N N N 0.221  28.074 8.294  25.274  -8.595 -2.414 H2   A1CB4 104 
A1CB4 H3   H3   H 0 1 N N N N N N 1.663  28.368 9.324  26.592  -7.583 -1.776 H3   A1CB4 105 
A1CB4 H4   H4   H 0 1 N N N N N N 1.297  26.020 7.375  24.926  -6.004 -0.838 H4   A1CB4 106 
A1CB4 H5   H5   H 0 1 N N N N N N 2.739  26.314 8.405  24.715  -6.186 -2.596 H5   A1CB4 107 
A1CB4 H6   H6   H 0 1 N N N N N N 0.123  25.099 9.087  22.903  -7.834 -2.207 H6   A1CB4 108 
A1CB4 H7   H7   H 0 1 N N N N N N 1.714  24.956 9.909  23.115  -7.652 -0.449 H7   A1CB4 109 
A1CB4 H8   H8   H 0 1 N N N N N N 1.065  27.534 10.561 22.555  -5.243 -0.632 H8   A1CB4 110 
A1CB4 H9   H9   H 0 1 N N N N N N -0.577 26.817 10.438 22.344  -5.426 -2.389 H9   A1CB4 111 
A1CB4 H10  H10  H 0 1 N N N N N N 0.833  26.791 12.733 20.532  -7.074 -2.000 H10  A1CB4 112 
A1CB4 H11  H11  H 0 1 N N N N N N -0.274 25.452 12.276 20.744  -6.891 -0.242 H11  A1CB4 113 
A1CB4 H12  H12  H 0 1 N N N N N N 2.277  24.896 11.072 20.184  -4.483 -0.425 H12  A1CB4 114 
A1CB4 H13  H13  H 0 1 N N N N N N 2.585  25.368 12.777 19.973  -4.665 -2.183 H13  A1CB4 115 
A1CB4 H14  H14  H 0 1 N N N N N N 0.408  23.348 12.061 18.162  -6.313 -1.794 H14  A1CB4 116 
A1CB4 H15  H15  H 0 1 N N N N N N 2.121  22.843 12.251 18.373  -6.131 -0.036 H15  A1CB4 117 
A1CB4 H16  H16  H 0 1 N N N N N N 0.578  24.411 14.391 17.814  -3.722 -0.218 H16  A1CB4 118 
A1CB4 H17  H17  H 0 1 N N N N N N 0.671  22.617 14.355 17.602  -3.904 -1.976 H17  A1CB4 119 
A1CB4 H18  H18  H 0 1 N N N N N N 3.223  23.115 14.070 15.791  -5.552 -1.587 H18  A1CB4 120 
A1CB4 H19  H19  H 0 1 N N N N N N 2.768  24.685 14.816 16.002  -5.370 0.171  H19  A1CB4 121 
A1CB4 H20  H20  H 0 1 N N N N N N 4.158  22.830 16.030 15.443  -2.961 -0.012 H20  A1CB4 122 
A1CB4 H21  H21  H 0 1 N N N N N N 3.030  23.937 16.883 15.231  -3.144 -1.769 H21  A1CB4 123 
A1CB4 H22  H22  H 0 1 N N N N N N 1.900  22.137 17.673 13.420  -4.792 -1.380 H22  A1CB4 124 
A1CB4 H23  H23  H 0 1 N N N N N N 1.482  21.680 15.987 13.631  -4.610 0.378  H23  A1CB4 125 
A1CB4 H24  H24  H 0 1 N N N N N N 2.817  19.964 17.521 13.072  -2.201 0.195  H24  A1CB4 126 
A1CB4 H25  H25  H 0 1 N N N N N N 3.292  20.174 15.801 12.860  -2.383 -1.563 H25  A1CB4 127 
A1CB4 H26  H26  H 0 1 N N N N N N 5.388  20.384 16.778 11.049  -4.031 -1.174 H26  A1CB4 128 
A1CB4 H27  H27  H 0 1 N N N N N N 4.862  22.099 16.883 11.260  -3.849 0.584  H27  A1CB4 129 
A1CB4 H28  H28  H 0 1 N N N N N N 5.681  21.592 19.062 10.701  -1.440 0.402  H28  A1CB4 130 
A1CB4 H29  H29  H 0 1 N N N N N N 3.895  21.473 19.211 10.489  -1.622 -1.356 H29  A1CB4 131 
A1CB4 H30  H30  H 0 1 N N N N N N 4.075  19.335 19.921 8.678   -3.271 -0.967 H30  A1CB4 132 
A1CB4 H31  H31  H 0 1 N N N N N N 4.928  18.887 18.405 8.890   -3.088 0.791  H31  A1CB4 133 
A1CB4 H32  H32  H 0 1 N N N N N N 5.992  19.128 21.110 8.330   -0.680 0.609  H32  A1CB4 134 
A1CB4 H33  H33  H 0 1 N N N N N N 6.806  18.535 19.622 8.118   -0.862 -1.149 H33  A1CB4 135 
A1CB4 H34  H34  H 0 1 N N N N N N 8.153  20.350 19.741 6.307   -2.510 -0.760 H34  A1CB4 136 
A1CB4 H35  H35  H 0 1 N N N N N N 6.722  21.354 19.327 6.519   -2.328 0.998  H35  A1CB4 137 
A1CB4 H36  H36  H 0 1 N N N N N N 7.420  22.704 23.589 3.841   1.111  -0.535 H36  A1CB4 138 
A1CB4 H37  H37  H 0 1 N N N N N N 9.269  21.121 24.136 1.420   0.819  -0.316 H37  A1CB4 139 
A1CB4 H38  H38  H 0 1 N N N N N N 10.478 22.251 23.438 2.100   -0.585 -1.173 H38  A1CB4 140 
A1CB4 H39  H39  H 0 1 N N N N N N 10.737 23.070 26.929 0.190   -1.874 -0.478 H39  A1CB4 141 
A1CB4 H40  H40  H 0 1 N N N N N N 9.407  20.479 26.010 -0.157  -1.947 2.555  H40  A1CB4 142 
A1CB4 H41  H41  H 0 1 N N N N N N 11.141 20.817 28.430 -1.695  -3.374 0.335  H41  A1CB4 143 
A1CB4 H42  H42  H 0 1 N N N N N N 11.853 19.210 25.973 -2.558  -1.156 2.251  H42  A1CB4 144 
A1CB4 H43  H43  H 0 1 N N N N N N 13.033 21.773 27.086 -2.101  -1.118 -0.768 H43  A1CB4 145 
A1CB4 H44  H44  H 0 1 N N N N N N 14.062 21.594 24.627 -3.973  0.322  0.100  H44  A1CB4 146 
A1CB4 H45  H45  H 0 1 N N N N N N 13.730 19.846 24.877 -2.804  1.127  1.174  H45  A1CB4 147 
A1CB4 H46  H46  H 0 1 N N N N N N 13.588 17.926 26.349 -4.642  -1.254 2.706  H46  A1CB4 148 
A1CB4 H47  H47  H 0 1 N N N N N N 14.517 17.799 29.262 -6.335  -3.072 0.931  H47  A1CB4 149 
A1CB4 H48  H48  H 0 1 N N N N N N 15.467 16.175 26.894 -7.062  -1.499 3.446  H48  A1CB4 150 
A1CB4 H49  H49  H 0 1 N N N N N N 14.373 14.295 27.820 -7.334  -3.716 4.488  H49  A1CB4 151 
A1CB4 H50  H50  H 0 1 N N N N N N 12.947 15.616 26.351 -5.128  -2.625 4.653  H50  A1CB4 152 
A1CB4 H51  H51  H 0 1 N N N N N N 10.729 15.203 28.068 -5.465  -4.938 5.574  H51  A1CB4 153 
A1CB4 H52  H52  H 0 1 N N N N N N 11.972 14.042 28.646 -4.834  -5.601 4.047  H52  A1CB4 154 
A1CB4 H53  H53  H 0 1 N N N N N N 18.714 15.596 29.750 -10.785 -1.986 1.157  H53  A1CB4 155 
A1CB4 H54  H54  H 0 1 N N N N N N 18.580 17.063 28.723 -11.139 -2.527 2.816  H54  A1CB4 156 
A1CB4 H55  H55  H 0 1 N N N N N N 19.798 14.429 27.866 -11.640 -0.210 3.490  H55  A1CB4 157 
A1CB4 H56  H56  H 0 1 N N N N N N 19.978 17.188 26.670 -11.068 0.473  0.568  H56  A1CB4 158 
A1CB4 H57  H57  H 0 1 N N N N N N 18.519 15.121 25.150 -9.555  1.199  3.119  H57  A1CB4 159 
A1CB4 H58  H58  H 0 1 N N N N N N 19.203 17.726 24.872 -7.947  2.234  1.561  H58  A1CB4 160 
A1CB4 H59  H59  H 0 1 N N N N N N 16.831 16.184 23.638 -9.970  1.370  -0.552 H59  A1CB4 161 
A1CB4 H60  H60  H 0 1 N N N N N N 15.952 18.506 23.712 -8.386  2.509  -2.135 H60  A1CB4 162 
A1CB4 H61  H61  H 0 1 N N N N N N 16.660 18.292 22.075 -9.192  3.643  -1.025 H61  A1CB4 163 
A1CB4 H62  H62  H 0 1 N N N N N N 19.767 16.565 20.239 -6.180  -0.726 -1.772 H62  A1CB4 164 
A1CB4 H63  H63  H 0 1 N N N N N N 18.036 17.045 20.281 -7.261  -1.946 -1.056 H63  A1CB4 165 
A1CB4 H64  H64  H 0 1 N N N N N N 19.333 14.619 19.122 -8.268  -2.382 -3.263 H64  A1CB4 166 
A1CB4 H65  H65  H 0 1 N N N N N N 16.345 14.933 19.413 -6.262  -0.317 -4.282 H65  A1CB4 167 
A1CB4 H66  H66  H 0 1 N N N N N N 18.369 13.274 20.979 -9.309  -0.223 -4.109 H66  A1CB4 168 
A1CB4 H67  H67  H 0 1 N N N N N N 16.269 12.084 20.214 -8.396  0.932  -6.090 H67  A1CB4 169 
A1CB4 H68  H68  H 0 1 N N N N N N 16.139 12.227 23.237 -9.163  2.799  -3.801 H68  A1CB4 170 
A1CB4 H69  H69  H 0 1 N N N N N N 15.032 10.437 21.585 -8.099  3.954  -5.764 H69  A1CB4 171 
A1CB4 H70  H70  H 0 1 N N N N N N 16.691 9.750  21.545 -9.335  3.226  -6.817 H70  A1CB4 172 
A1CB4 H71  H71  H 0 1 N N N N N N 16.577 12.221 15.340 -6.505  -1.863 -8.403 H71  A1CB4 173 
A1CB4 H72  H72  H 0 1 N N N N N N 18.014 11.679 16.273 -5.924  -3.419 -7.761 H72  A1CB4 174 
A1CB4 H73  H73  H 0 1 N N N N N N 16.366 11.196 16.800 -7.654  -3.009 -7.672 H73  A1CB4 175 
A1CB4 H74  H74  H 0 1 N N N N N N 22.802 18.222 24.907 -13.110 4.292  1.274  H74  A1CB4 176 
A1CB4 H75  H75  H 0 1 N N N N N N 21.010 18.257 25.026 -14.595 3.444  0.782  H75  A1CB4 177 
A1CB4 H76  H76  H 0 1 N N N N N N 22.004 18.003 26.501 -14.075 3.413  2.484  H76  A1CB4 178 
A1CB4 H77  H77  H 0 1 N N N N N N 9.707  24.563 22.835 3.058   0.276  2.295  H77  A1CB4 179 
A1CB4 H78  H78  H 0 1 N N N N N N 6.906  24.967 21.451 5.630   0.726  1.960  H78  A1CB4 180 
A1CB4 H79  H79  H 0 1 N N N N N N 9.858  25.328 20.723 4.230   3.391  2.348  H79  A1CB4 181 
A1CB4 H80  H80  H 0 1 N N N N N N 8.880  25.639 18.432 6.436   3.391  3.783  H80  A1CB4 182 
A1CB4 H81  H81  H 0 1 N N N N N N 8.219  27.050 19.325 7.126   2.286  2.571  H81  A1CB4 183 
A1CB4 H82  H82  H 0 1 N N N N N N 6.282  26.231 18.315 6.847   4.026  0.826  H82  A1CB4 184 
A1CB4 H83  H83  H 0 1 N N N N N N 6.226  25.366 19.888 6.158   5.131  2.039  H83  A1CB4 185 
A1CB4 H84  H84  H 0 1 N N N N N N 5.866  23.549 18.517 8.270   5.028  3.334  H84  A1CB4 186 
A1CB4 H85  H85  H 0 1 N N N N N N 7.662  23.551 18.461 8.959   3.922  2.121  H85  A1CB4 187 
A1CB4 H86  H86  H 0 1 N N N N N N 6.022  23.493 16.241 8.681   5.662  0.377  H86  A1CB4 188 
A1CB4 H87  H87  H 0 1 N N N N N N 7.716  24.092 16.243 7.992   6.768  1.590  H87  A1CB4 189 
A1CB4 H88  H88  H 0 1 N N N N N N 6.993  26.391 16.422 10.104  6.664  2.885  H88  A1CB4 190 
A1CB4 H89  H89  H 0 1 N N N N N N 5.296  25.897 16.745 10.793  5.558  1.672  H89  A1CB4 191 
A1CB4 H90  H90  H 0 1 N N N N N N 6.203  26.701 14.293 10.515  7.299  -0.072 H90  A1CB4 192 
A1CB4 H91  H91  H 0 1 N N N N N N 4.825  25.573 14.526 9.826   8.404  1.140  H91  A1CB4 193 
A1CB4 H92  H92  H 0 1 N N N N N N 6.355  23.633 14.234 11.938  8.300  2.435  H92  A1CB4 194 
A1CB4 H93  H93  H 0 1 N N N N N N 7.741  24.755 14.017 12.627  7.195  1.223  H93  A1CB4 195 
A1CB4 H94  H94  H 0 1 N N N N N N 5.700  23.882 12.075 12.349  8.935  -0.522 H94  A1CB4 196 
A1CB4 H95  H95  H 0 1 N N N N N N 7.279  24.692 11.794 11.660  10.040 0.691  H95  A1CB4 197 
A1CB4 H96  H96  H 0 1 N N N N N N 6.064  26.875 12.567 13.771  9.937  1.986  H96  A1CB4 198 
A1CB4 H97  H97  H 0 1 N N N N N N 4.544  25.954 12.303 14.461  8.831  0.773  H97  A1CB4 199 
A1CB4 H98  H98  H 0 1 N N N N N N 5.823  27.445 10.363 14.183  10.571 -0.971 H98  A1CB4 200 
A1CB4 H99  H99  H 0 1 N N N N N N 4.723  26.067 10.024 13.493  11.677 0.242  H99  A1CB4 201 
A1CB4 H100 H100 H 0 0 N N N N N N 6.777  24.545 10.089 15.605  11.573 1.537  H100 A1CB4 202 
A1CB4 H101 H101 H 0 0 N N N N N N 7.785  26.030 10.156 16.295  10.467 0.324  H101 A1CB4 203 
A1CB4 H102 H102 H 0 0 N N N N N N 6.806  24.701 7.836  16.016  12.208 -1.421 H102 A1CB4 204 
A1CB4 H103 H103 H 0 0 N N N N N N 7.650  26.285 7.915  15.327  13.313 -0.208 H103 A1CB4 205 
A1CB4 H104 H104 H 0 0 N N N N N N 5.493  26.478 6.685  17.735  13.781 -0.572 H104 A1CB4 206 
A1CB4 H105 H105 H 0 0 N N N N N N 4.613  25.856 8.123  17.439  13.209 1.087  H105 A1CB4 207 
A1CB4 H106 H106 H 0 0 N N N N N N 5.458  27.440 8.202  18.128  12.104 -0.125 H106 A1CB4 208 
A1CB4 H107 H107 H 0 0 N N N N N N 9.063  22.365 21.078 3.990   -1.673 0.333  H107 A1CB4 209 
A1CB4 H108 H108 H 0 0 N N N N N N 17.720 12.352 18.966 -8.343  -1.429 -6.004 H108 A1CB4 210 
A1CB4 H109 H109 H 0 0 N N N N N N 20.775 14.471 25.628 -11.526 2.544  2.576  H109 A1CB4 211 
A1CB4 H110 H110 H 0 0 N N N N N N 15.795 20.495 25.699 -2.996  2.316  -0.855 H110 A1CB4 212 
A1CB4 H111 H111 H 0 0 N N N N N N 10.731 13.220 26.871 -3.114  -5.345 5.683  H111 A1CB4 213 
A1CB4 H112 H112 H 0 0 N N N N N N 14.576 15.000 30.026 -6.633  -5.610 3.211  H112 A1CB4 214 
A1CB4 H113 H113 H 0 0 N N N N N N 17.388 20.221 23.123 -6.833  4.008  -1.111 H113 A1CB4 215 
A1CB4 H114 H114 H 0 0 N N N N N N 15.415 8.917  23.289 -9.980  5.397  -6.058 H114 A1CB4 216 
A1CB4 H115 H115 H 0 0 N N N N N N 18.177 11.102 23.188 -10.797 1.572  -5.862 H115 A1CB4 217 
A1CB4 H116 H116 H 0 0 N N N N N N 14.384 12.662 21.438 -6.711  2.345  -4.195 H116 A1CB4 218 
A1CB4 H117 H117 H 0 0 N N N N N N 17.602 15.528 17.542 -6.232  -3.519 -2.741 H117 A1CB4 219 
A1CB4 H118 H118 H 0 0 N N N N N N 20.609 13.580 23.226 -10.870 -1.862 -2.809 H118 A1CB4 220 
A1CB4 H119 H119 H 0 0 N N N N N N 17.790 18.314 26.633 -10.634 3.186  1.024  H119 A1CB4 221 
A1CB4 H120 H120 H 0 0 N N N N N N 20.998 15.614 29.458 -13.390 -1.456 2.440  H120 A1CB4 222 
A1CB4 H121 H121 H 0 0 N N N N N N 17.310 12.477 29.354 -9.991  0.097  5.526  H121 A1CB4 223 
A1CB4 H122 H122 H 0 0 N N N N N N 16.516 18.333 28.189 -6.009  -0.850 0.115  H122 A1CB4 224 
A1CB4 H123 H123 H 0 0 N N N N N N 9.418  19.273 28.396 -1.535  -4.553 2.408  H123 A1CB4 225 
A1CB4 H124 H124 H 0 0 N N N N N N 8.461  20.760 28.117 1.590   -3.326 1.684  H124 A1CB4 226 
A1CB4 H125 H125 H 0 0 N N N N N N 8.416  24.727 24.775 2.834   2.837  0.947  H125 A1CB4 227 
# 
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 
A1CB4 CA1 CA0  SING N N 1   
A1CB4 CA0 C99  SING N N 2   
A1CB4 C02 C01  SING N N 3   
A1CB4 C02 C03  SING N N 4   
A1CB4 C03 C04  SING N N 5   
A1CB4 C99 C98  SING N N 6   
A1CB4 C98 C97  SING N N 7   
A1CB4 C04 C05  SING N N 8   
A1CB4 C97 C96  SING N N 9   
A1CB4 C05 C06  SING N N 10  
A1CB4 C06 C07  SING N N 11  
A1CB4 C96 C95  SING N N 12  
A1CB4 C07 C08  SING N N 13  
A1CB4 C95 C94  SING N N 14  
A1CB4 C08 C09  SING N N 15  
A1CB4 C94 C93  SING N N 16  
A1CB4 C09 C10  SING N N 17  
A1CB4 C10 C11  SING N N 18  
A1CB4 C93 C92  SING N N 19  
A1CB4 C69 C67  SING N N 20  
A1CB4 C92 C91  SING N N 21  
A1CB4 C11 C12  SING N N 22  
A1CB4 O68 C67  DOUB N N 23  
A1CB4 C12 C13  SING N N 24  
A1CB4 C67 N66  SING N N 25  
A1CB4 C13 C14  SING N N 26  
A1CB4 O70 C56  SING N N 27  
A1CB4 C91 C90  SING N N 28  
A1CB4 N66 C57  SING N N 29  
A1CB4 C14 C15  SING N N 30  
A1CB4 C90 C89  SING N N 31  
A1CB4 C89 C88  SING N N 32  
A1CB4 C15 C16  SING N N 33  
A1CB4 C56 C57  SING N N 34  
A1CB4 C56 C55  SING N N 35  
A1CB4 C57 C58  SING N N 36  
A1CB4 C17 C16  SING N N 37  
A1CB4 C17 C18  SING N N 38  
A1CB4 C55 C54  SING N N 39  
A1CB4 C88 C87  DOUB N E 40  
A1CB4 C58 C60  SING N N 41  
A1CB4 C58 O59  SING N N 42  
A1CB4 C60 O65  SING N N 43  
A1CB4 C60 C61  SING N N 44  
A1CB4 C18 N20  SING N N 45  
A1CB4 C18 O19  DOUB N N 46  
A1CB4 O72 C71  DOUB N N 47  
A1CB4 C87 C86  SING N N 48  
A1CB4 N20 C21  SING N N 49  
A1CB4 C54 O59  SING N N 50  
A1CB4 C54 C71  SING N N 51  
A1CB4 C54 O53  SING N N 52  
A1CB4 C62 C61  SING N N 53  
A1CB4 C62 O63  SING N N 54  
A1CB4 C71 O73  SING N N 55  
A1CB4 C61 O64  SING N N 56  
A1CB4 O53 C50  SING N N 57  
A1CB4 C86 C21  SING N N 58  
A1CB4 C86 OA2  SING N N 59  
A1CB4 C21 C22  SING N N 60  
A1CB4 C51 O52  SING N N 61  
A1CB4 C51 C50  SING N N 62  
A1CB4 C50 C49  SING N N 63  
A1CB4 C22 O23  SING N N 64  
A1CB4 O77 C76  DOUB N N 65  
A1CB4 C49 O74  SING N N 66  
A1CB4 C49 C47  SING N N 67  
A1CB4 C76 C78  SING N N 68  
A1CB4 C76 N75  SING N N 69  
A1CB4 O23 C24  SING N N 70  
A1CB4 C30 O31  SING N N 71  
A1CB4 C30 C28  SING N N 72  
A1CB4 O29 C24  SING N N 73  
A1CB4 O29 C28  SING N N 74  
A1CB4 N75 C46  SING N N 75  
A1CB4 C47 C46  SING N N 76  
A1CB4 C47 O48  SING N N 77  
A1CB4 C24 C25  SING N N 78  
A1CB4 C28 C27  SING N N 79  
A1CB4 C46 C45  SING N N 80  
A1CB4 O40 C39  SING N N 81  
A1CB4 O48 C43  SING N N 82  
A1CB4 C27 C26  SING N N 83  
A1CB4 C27 O32  SING N N 84  
A1CB4 C25 C26  SING N N 85  
A1CB4 C25 O85  SING N N 86  
A1CB4 O82 C80  DOUB N N 87  
A1CB4 C33 O32  SING N N 88  
A1CB4 C33 O38  SING N N 89  
A1CB4 C33 C34  SING N N 90  
A1CB4 C37 O38  SING N N 91  
A1CB4 C37 C39  SING N N 92  
A1CB4 C37 C36  SING N N 93  
A1CB4 C26 O84  SING N N 94  
A1CB4 O83 C34  SING N N 95  
A1CB4 C35 C36  SING N N 96  
A1CB4 C35 C34  SING N N 97  
A1CB4 C35 O42  SING N N 98  
A1CB4 C45 O79  SING N N 99  
A1CB4 C45 C44  SING N N 100 
A1CB4 C43 C80  SING N N 101 
A1CB4 C43 C44  SING N N 102 
A1CB4 C43 O42  SING N N 103 
A1CB4 C36 O41  SING N N 104 
A1CB4 C80 O81  SING N N 105 
A1CB4 C01 H1   SING N N 106 
A1CB4 C01 H2   SING N N 107 
A1CB4 C01 H3   SING N N 108 
A1CB4 C02 H4   SING N N 109 
A1CB4 C02 H5   SING N N 110 
A1CB4 C03 H6   SING N N 111 
A1CB4 C03 H7   SING N N 112 
A1CB4 C04 H8   SING N N 113 
A1CB4 C04 H9   SING N N 114 
A1CB4 C05 H10  SING N N 115 
A1CB4 C05 H11  SING N N 116 
A1CB4 C06 H12  SING N N 117 
A1CB4 C06 H13  SING N N 118 
A1CB4 C07 H14  SING N N 119 
A1CB4 C07 H15  SING N N 120 
A1CB4 C08 H16  SING N N 121 
A1CB4 C08 H17  SING N N 122 
A1CB4 C09 H18  SING N N 123 
A1CB4 C09 H19  SING N N 124 
A1CB4 C10 H20  SING N N 125 
A1CB4 C10 H21  SING N N 126 
A1CB4 C11 H22  SING N N 127 
A1CB4 C11 H23  SING N N 128 
A1CB4 C12 H24  SING N N 129 
A1CB4 C12 H25  SING N N 130 
A1CB4 C13 H26  SING N N 131 
A1CB4 C13 H27  SING N N 132 
A1CB4 C14 H28  SING N N 133 
A1CB4 C14 H29  SING N N 134 
A1CB4 C15 H30  SING N N 135 
A1CB4 C15 H31  SING N N 136 
A1CB4 C16 H32  SING N N 137 
A1CB4 C16 H33  SING N N 138 
A1CB4 C17 H34  SING N N 139 
A1CB4 C17 H35  SING N N 140 
A1CB4 C21 H36  SING N N 141 
A1CB4 C22 H37  SING N N 142 
A1CB4 C22 H38  SING N N 143 
A1CB4 C24 H39  SING N N 144 
A1CB4 C25 H40  SING N N 145 
A1CB4 C26 H41  SING N N 146 
A1CB4 C27 H42  SING N N 147 
A1CB4 C28 H43  SING N N 148 
A1CB4 C30 H44  SING N N 149 
A1CB4 C30 H45  SING N N 150 
A1CB4 C33 H46  SING N N 151 
A1CB4 C34 H47  SING N N 152 
A1CB4 C35 H48  SING N N 153 
A1CB4 C36 H49  SING N N 154 
A1CB4 C37 H50  SING N N 155 
A1CB4 C39 H51  SING N N 156 
A1CB4 C39 H52  SING N N 157 
A1CB4 C44 H53  SING N N 158 
A1CB4 C44 H54  SING N N 159 
A1CB4 C45 H55  SING N N 160 
A1CB4 C46 H56  SING N N 161 
A1CB4 C47 H57  SING N N 162 
A1CB4 C49 H58  SING N N 163 
A1CB4 C50 H59  SING N N 164 
A1CB4 C51 H60  SING N N 165 
A1CB4 C51 H61  SING N N 166 
A1CB4 C55 H62  SING N N 167 
A1CB4 C55 H63  SING N N 168 
A1CB4 C56 H64  SING N N 169 
A1CB4 C57 H65  SING N N 170 
A1CB4 C58 H66  SING N N 171 
A1CB4 C60 H67  SING N N 172 
A1CB4 C61 H68  SING N N 173 
A1CB4 C62 H69  SING N N 174 
A1CB4 C62 H70  SING N N 175 
A1CB4 C69 H71  SING N N 176 
A1CB4 C69 H72  SING N N 177 
A1CB4 C69 H73  SING N N 178 
A1CB4 C78 H74  SING N N 179 
A1CB4 C78 H75  SING N N 180 
A1CB4 C78 H76  SING N N 181 
A1CB4 C86 H77  SING N N 182 
A1CB4 C87 H78  SING N N 183 
A1CB4 C88 H79  SING N N 184 
A1CB4 C89 H80  SING N N 185 
A1CB4 C89 H81  SING N N 186 
A1CB4 C90 H82  SING N N 187 
A1CB4 C90 H83  SING N N 188 
A1CB4 C91 H84  SING N N 189 
A1CB4 C91 H85  SING N N 190 
A1CB4 C92 H86  SING N N 191 
A1CB4 C92 H87  SING N N 192 
A1CB4 C93 H88  SING N N 193 
A1CB4 C93 H89  SING N N 194 
A1CB4 C94 H90  SING N N 195 
A1CB4 C94 H91  SING N N 196 
A1CB4 C95 H92  SING N N 197 
A1CB4 C95 H93  SING N N 198 
A1CB4 C96 H94  SING N N 199 
A1CB4 C96 H95  SING N N 200 
A1CB4 C97 H96  SING N N 201 
A1CB4 C97 H97  SING N N 202 
A1CB4 C98 H98  SING N N 203 
A1CB4 C98 H99  SING N N 204 
A1CB4 C99 H100 SING N N 205 
A1CB4 C99 H101 SING N N 206 
A1CB4 CA0 H102 SING N N 207 
A1CB4 CA0 H103 SING N N 208 
A1CB4 CA1 H104 SING N N 209 
A1CB4 CA1 H105 SING N N 210 
A1CB4 CA1 H106 SING N N 211 
A1CB4 N20 H107 SING N N 212 
A1CB4 N66 H108 SING N N 213 
A1CB4 N75 H109 SING N N 214 
A1CB4 O31 H110 SING N N 215 
A1CB4 O40 H111 SING N N 216 
A1CB4 O41 H112 SING N N 217 
A1CB4 O52 H113 SING N N 218 
A1CB4 O63 H114 SING N N 219 
A1CB4 O64 H115 SING N N 220 
A1CB4 O65 H116 SING N N 221 
A1CB4 O70 H117 SING N N 222 
A1CB4 O73 H118 SING N N 223 
A1CB4 O74 H119 SING N N 224 
A1CB4 O79 H120 SING N N 225 
A1CB4 O81 H121 SING N N 226 
A1CB4 O83 H122 SING N N 227 
A1CB4 O84 H123 SING N N 228 
A1CB4 O85 H124 SING N N 229 
A1CB4 OA2 H125 SING N N 230 
# 
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 
A1CB4 SMILES           ACDLabs              14.52   "CCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(OC3(CC(O)C(NC(C)=O)C(O3)C(O)C(CO)OC3(CC(O)C(NC(C)=O)C(O3)C(O)C(O)CO)C(=O)O)C(=O)O)C2O)C(O)C1O)C(O)\C=C\CCCCCCCCCCCCC"                                                                                                                                                                                                                                                                                                                                                                                                
A1CB4 InChI            InChI                1.06    "InChI=1S/C70H125N3O29/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(84)73-44(45(80)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-95-65-59(89)58(88)61(51(40-77)97-65)98-66-60(90)64(56(86)49(38-75)96-66)102-70(68(93)94)36-47(82)54(72-43(4)79)63(101-70)57(87)50(39-76)99-69(67(91)92)35-46(81)53(71-42(3)78)62(100-69)55(85)48(83)37-74/h31,33,44-51,53-66,74-77,80-83,85-90H,5-30,32,34-41H2,1-4H3,(H,71,78)(H,72,79)(H,73,84)(H,91,92)(H,93,94)/b33-31+/t44-,45+,46-,47-,48+,49+,50+,51+,53+,54+,55+,56-,57+,58+,59+,60+,61+,62+,63+,64-,65+,66-,69+,70-/m0/s1" 
A1CB4 InChIKey         InChI                1.06    CSXAHYACQIWDLT-JUFCRVMESA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                               
A1CB4 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@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC"                                                                                                                                                                                                                                                                                       
A1CB4 SMILES           CACTVS               3.385   "CCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O[C]3(C[CH](O)[CH](NC(C)=O)[CH](O3)[CH](O)[CH](CO)O[C]4(C[CH](O)[CH](NC(C)=O)[CH](O4)[CH](O)[CH](O)CO)C(O)=O)C(O)=O)[CH]2O)[CH](O)[CH]1O)[CH](O)C=CCCCCCCCCCCCCC"                                                                                                                                                                                                                                                                                                                            
A1CB4 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[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O"                                                                                                                                                                                                                                                                               
A1CB4 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC3(CC(C(C(O3)C(C(CO)OC4(CC(C(C(O4)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=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 
A1CB4 "SYSTEMATIC NAME" ACDLabs              14.52   "(2S,3R,4E)-3-hydroxy-2-octadecanamidooctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside"                                                                                                                                                                                                                   
A1CB4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S},4~{S},5~{R},6~{R})-5-acetamido-6-[(1~{S},2~{R})-2-[(2~{S},4~{S},5~{R},6~{R})-5-acetamido-2-carboxy-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxan-2-yl]oxy-1,3-bis(oxidanyl)propyl]-2-[(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-6-[(~{E},2~{S},3~{R})-2-(octadecanoylamino)-3-oxidanyl-octadec-4-enoxy]-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-4-oxidanyl-oxane-2-carboxylic 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 
A1CB4 "Create component"   2025-05-09 RCSB 
A1CB4 "Initial release"    2025-11-19 RCSB 
A1CB4 "Other modification" 2025-12-01 RCSB 
# 
