data_A1CB6
# 
_chem_comp.id                                    A1CB6 
_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->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C59 H108 N2 O21" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "GM3 ganglioside" 
_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                        1181.490 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CB6 
_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        9OHU 
_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 
A1CB6 C01  C1   C 0 1 N N N N N N 24.240 13.106 -18.196 -22.672 9.836   1.260  C01  A1CB6 1   
A1CB6 C02  C2   C 0 1 N N N N N N 23.519 11.775 -18.169 -21.928 8.518   1.037  C02  A1CB6 2   
A1CB6 C03  C3   C 0 1 N N N N N N 22.457 11.738 -17.075 -20.423 8.786   0.974  C03  A1CB6 3   
A1CB6 C04  C4   C 0 1 N N N N N N 22.671 12.838 -16.034 -19.678 7.469   0.751  C04  A1CB6 4   
A1CB6 C05  C5   C 0 1 N N N N N N 22.258 12.373 -14.626 -18.173 7.737   0.687  C05  A1CB6 5   
A1CB6 C06  C6   C 0 1 N N N N N N 22.980 11.084 -14.238 -17.429 6.419   0.465  C06  A1CB6 6   
A1CB6 C07  C7   C 0 1 N N N N N N 22.013 10.035 -13.662 -15.924 6.688   0.401  C07  A1CB6 7   
A1CB6 C08  C8   C 0 1 N N N N N N 20.813 10.689 -12.971 -15.179 5.370   0.178  C08  A1CB6 8   
A1CB6 C09  C9   C 0 1 N N N N N N 20.827 10.399 -11.458 -13.675 5.639   0.115  C09  A1CB6 9   
A1CB6 C10  C10  C 0 1 N N N N N N 21.281 8.977  -11.169 -12.930 4.321   -0.108 C10  A1CB6 10  
A1CB6 C11  C11  C 0 1 N N N N N N 20.206 8.190  -10.402 -11.425 4.590   -0.171 C11  A1CB6 11  
A1CB6 C12  C12  C 0 1 N N N N N N 20.192 8.572  -8.919  -10.681 3.272   -0.394 C12  A1CB6 12  
A1CB6 C13  C13  C 0 1 N N N N N N 20.291 7.322  -8.014  -9.176  3.540   -0.458 C13  A1CB6 13  
A1CB6 C14  C14  C 0 1 N N N N N N 19.798 6.056  -8.727  -8.431  2.223   -0.680 C14  A1CB6 14  
A1CB6 C15  C15  C 0 1 N N N N N N 20.376 4.796  -8.081  -6.927  2.491   -0.744 C15  A1CB6 15  
A1CB6 C16  C16  C 0 1 N N N N N N 20.972 5.087  -6.717  -6.182  1.173   -0.966 C16  A1CB6 16  
A1CB6 C17  C17  C 0 1 N N N N N N 21.247 3.777  -5.955  -4.677  1.442   -1.030 C17  A1CB6 17  
A1CB6 C18  C18  C 0 1 N N N N N N 21.961 3.996  -4.585  -3.944  0.144   -1.249 C18  A1CB6 18  
A1CB6 C21  C19  C 0 1 N N S N N N 24.178 5.086  -3.432  -1.886  -1.126  -1.552 C21  A1CB6 19  
A1CB6 C22  C20  C 0 1 N N N N N N 23.986 4.021  -2.228  -0.539  -0.844  -2.220 C22  A1CB6 20  
A1CB6 C24  C21  C 0 1 N N R N N N 25.005 2.285  -0.628  1.574   0.229   -1.859 C24  A1CB6 21  
A1CB6 C25  C22  C 0 1 N N R N N N 23.724 2.317  0.208   2.319   1.137   -0.877 C25  A1CB6 22  
A1CB6 C26  C23  C 0 1 N N R N N N 23.472 1.085  0.998   3.721   1.425   -1.424 C26  A1CB6 23  
A1CB6 C27  C24  C 0 1 N N S N N N 23.655 -0.163 0.237   4.450   0.097   -1.655 C27  A1CB6 24  
A1CB6 C28  C25  C 0 1 N N R N N N 24.994 -0.130 -0.525  3.622   -0.771  -2.606 C28  A1CB6 25  
A1CB6 C30  C26  C 0 1 N N N N N N 25.187 -1.374 -1.396  4.314   -2.123  -2.795 C30  A1CB6 26  
A1CB6 C33  C27  C 0 1 N N S N N N 22.714 -2.266 0.882   6.776   0.533   -1.274 C33  A1CB6 27  
A1CB6 C34  C28  C 0 1 N N R N N N 23.183 -3.638 1.412   8.116   0.673   -1.999 C34  A1CB6 28  
A1CB6 C35  C29  C 0 1 N N S N N N 22.165 -4.730 1.097   9.221   0.927   -0.970 C35  A1CB6 29  
A1CB6 C36  C30  C 0 1 N N S N N N 20.808 -4.309 1.474   8.868   2.176   -0.156 C36  A1CB6 30  
A1CB6 C37  C31  C 0 1 N N R N N N 20.432 -2.996 0.878   7.498   1.978   0.499  C37  A1CB6 31  
A1CB6 C39  C32  C 0 1 N N N N N N 19.001 -2.643 1.280   7.110   3.244   1.265  C39  A1CB6 32  
A1CB6 C43  C33  C 0 1 N N S N N N 22.380 -7.134 0.974   11.594  0.584   -0.960 C43  A1CB6 33  
A1CB6 C44  C34  C 0 1 N N N N N N 23.652 -7.985 0.991   11.475  -0.942  -0.922 C44  A1CB6 34  
A1CB6 C45  C35  C 0 1 N N S N N N 24.761 -7.412 0.222   12.657  -1.519  -0.137 C45  A1CB6 35  
A1CB6 C46  C36  C 0 1 N N R N N N 24.327 -6.813 -1.039  12.674  -0.902  1.265  C46  A1CB6 36  
A1CB6 C47  C37  C 0 1 N N R N N N 22.908 -7.215 -1.406  12.746  0.622   1.143  C47  A1CB6 37  
A1CB6 C49  C38  C 0 1 N N R N N N 22.559 -6.504 -2.713  12.702  1.248   2.539  C49  A1CB6 38  
A1CB6 C50  C39  C 0 1 N N R N N N 21.909 -7.462 -3.736  12.702  2.773   2.413  C50  A1CB6 39  
A1CB6 C51  C40  C 0 1 N N N N N N 22.951 -8.280 -4.514  12.714  3.400   3.809  C51  A1CB6 40  
A1CB6 C56  C41  C 0 1 N N N N N N 26.164 -6.225 -2.671  13.780  -2.566  2.660  C56  A1CB6 41  
A1CB6 C58  C42  C 0 1 N N N N N N 26.178 -4.802 -2.116  14.982  -3.069  3.418  C58  A1CB6 42  
A1CB6 C60  C43  C 0 1 N N N N N N 21.304 -7.948 1.590   12.857  0.972   -1.684 C60  A1CB6 43  
A1CB6 C66  C44  C 0 1 N N R N N N 25.558 4.937  -4.135  -1.654  -1.814  -0.205 C66  A1CB6 44  
A1CB6 C67  C45  C 0 1 N N N N N N 25.451 5.184  -5.657  -2.981  -2.092  0.452  C67  A1CB6 45  
A1CB6 C68  C46  C 0 1 N N N N N N 25.864 6.342  -6.215  -3.284  -3.310  0.827  C68  A1CB6 46  
A1CB6 C69  C47  C 0 1 N N N N N N 25.711 6.523  -7.743  -4.612  -3.587  1.485  C69  A1CB6 47  
A1CB6 C70  C48  C 0 1 N N N N N N 24.327 5.999  -8.189  -5.343  -4.688  0.713  C70  A1CB6 48  
A1CB6 C71  C49  C 0 1 N N N N N N 23.787 6.665  -9.458  -6.690  -4.970  1.381  C71  A1CB6 49  
A1CB6 C72  C50  C 0 1 N N N N N N 24.783 6.687  -10.608 -7.422  -6.070  0.609  C72  A1CB6 50  
A1CB6 C73  C51  C 0 1 N N N N N N 24.225 5.924  -11.811 -8.769  -6.352  1.277  C73  A1CB6 51  
A1CB6 C74  C52  C 0 1 N N N N N N 24.271 6.760  -13.104 -9.500  -7.452  0.505  C74  A1CB6 52  
A1CB6 C75  C53  C 0 1 N N N N N N 25.141 7.998  -12.929 -10.848 -7.734  1.173  C75  A1CB6 53  
A1CB6 C76  C54  C 0 1 N N N N N N 25.745 8.445  -14.264 -11.579 -8.834  0.401  C76  A1CB6 54  
A1CB6 C77  C55  C 0 1 N N N N N N 25.191 7.659  -15.451 -12.927 -9.116  1.069  C77  A1CB6 55  
A1CB6 C78  C56  C 0 1 N N N N N N 25.035 8.565  -16.675 -13.658 -10.216 0.297  C78  A1CB6 56  
A1CB6 C79  C57  C 0 1 N N N N N N 25.954 8.143  -17.819 -15.005 -10.498 0.965  C79  A1CB6 57  
A1CB6 C80  C58  C 0 1 N N N N N N 25.296 7.087  -18.704 -15.737 -11.598 0.193  C80  A1CB6 58  
A1CB6 C81  C59  C 0 1 N N N N N N 24.561 7.720  -19.874 -17.084 -11.880 0.861  C81  A1CB6 59  
A1CB6 N20  N1   N 0 1 N N N N N N 23.267 4.748  -4.569  -2.599  0.136   -1.339 N20  A1CB6 60  
A1CB6 N55  N2   N 0 1 N N N N N N 25.235 -7.215 -2.121  13.842  -1.391  2.002  N55  A1CB6 61  
A1CB6 O19  O1   O 0 1 N N N N N N 21.429 3.566  -3.619  -4.564  -0.894  -1.345 O19  A1CB6 62  
A1CB6 O23  O2   O 0 1 N N N N N N 25.144 3.407  -1.530  0.286   -0.090  -1.329 O23  A1CB6 63  
A1CB6 O29  O3   O 0 1 N N N N N N 25.095 1.044  -1.413  2.320   -0.975  -2.052 O29  A1CB6 64  
A1CB6 O31  O4   O 0 1 N N N N N N 26.313 -1.155 -2.224  3.605   -2.888  -3.771 O31  A1CB6 65  
A1CB6 O32  O5   O 0 1 N N N N N N 23.674 -1.231 1.233   5.732   0.351   -2.233 O32  A1CB6 66  
A1CB6 O38  O6   O 0 1 N N N N N N 21.352 -1.968 1.342   6.522   1.714   -0.512 O38  A1CB6 67  
A1CB6 O40  O7   O 0 1 N N N N N N 18.258 -2.470 0.110   5.887   3.019   1.969  O40  A1CB6 68  
A1CB6 O41  O8   O 0 1 N N N N N N 20.723 -4.228 2.866   8.824   3.313   -1.020 O41  A1CB6 69  
A1CB6 O42  O9   O 0 1 N N N N N N 22.564 -5.955 1.787   10.465  1.132   -1.643 O42  A1CB6 70  
A1CB6 O48  O10  O 0 1 N N N N N N 21.958 -6.784 -0.373  11.635  1.090   0.376  O48  A1CB6 71  
A1CB6 O52  O11  O 0 1 N N N N N N 23.041 -7.744 -5.806  12.597  4.819   3.695  O52  A1CB6 72  
A1CB6 O53  O12  O 0 1 N N N N N N 21.109 -8.365 -3.026  13.863  3.192   1.693  O53  A1CB6 73  
A1CB6 O54  O13  O 0 1 N N N N N N 21.647 -5.490 -2.422  11.515  0.826   3.213  O54  A1CB6 74  
A1CB6 O57  O14  O 0 1 N N N N N N 26.901 -6.526 -3.545  12.758  -3.218  2.643  O57  A1CB6 75  
A1CB6 O59  O15  O 0 1 N N N N N N 25.354 -6.416 0.983   12.516  -2.937  -0.033 O59  A1CB6 76  
A1CB6 O61  O16  O 0 1 N N N N N N 20.774 -8.883 0.934   12.805  1.722   -2.629 O61  A1CB6 77  
A1CB6 O62  O17  O 0 1 N N N N N N 20.916 -7.702 2.757   14.040  0.484   -1.278 O62  A1CB6 78  
A1CB6 O63  O18  O 0 1 N N N N N N 24.388 -3.959 0.781   8.399   -0.530  -2.717 O63  A1CB6 79  
A1CB6 O64  O19  O 0 1 N N N N N N 22.165 1.128  1.477   4.450   2.212   -0.480 O64  A1CB6 80  
A1CB6 O65  O20  O 0 1 N N N N N N 23.757 3.420  1.081   1.604   2.365   -0.726 O65  A1CB6 81  
A1CB6 O82  O21  O 0 1 N N N N N N 26.401 5.903  -3.606  -0.959  -3.045  -0.413 O82  A1CB6 82  
A1CB6 H1   H1   H 0 1 N N N N N N 24.997 13.098 -18.994 -22.459 10.517  0.436  H1   A1CB6 83  
A1CB6 H2   H2   H 0 1 N N N N N N 23.515 13.912 -18.386 -23.744 9.644   1.305  H2   A1CB6 84  
A1CB6 H3   H3   H 0 1 N N N N N N 24.732 13.276 -17.227 -22.343 10.285  2.197  H3   A1CB6 85  
A1CB6 H4   H4   H 0 1 N N N N N N 23.035 11.611 -19.143 -22.141 7.837   1.861  H4   A1CB6 86  
A1CB6 H5   H5   H 0 1 N N N N N N 24.251 10.975 -17.984 -22.256 8.068   0.100  H5   A1CB6 87  
A1CB6 H6   H6   H 0 1 N N N N N N 21.467 11.872 -17.536 -20.210 9.468   0.150  H6   A1CB6 88  
A1CB6 H7   H7   H 0 1 N N N N N N 22.498 10.760 -16.573 -20.094 9.236   1.911  H7   A1CB6 89  
A1CB6 H8   H8   H 0 1 N N N N N N 23.736 13.115 -16.021 -19.891 6.787   1.575  H8   A1CB6 90  
A1CB6 H9   H9   H 0 1 N N N N N N 22.068 13.715 -16.312 -20.007 7.019   -0.186 H9   A1CB6 91  
A1CB6 H10  H10  H 0 1 N N N N N N 22.511 13.159 -13.899 -17.961 8.418   -0.137 H10  A1CB6 92  
A1CB6 H11  H11  H 0 1 N N N N N N 21.173 12.195 -14.610 -17.845 8.186   1.625  H11  A1CB6 93  
A1CB6 H12  H12  H 0 1 N N N N N N 23.466 10.666 -15.132 -17.642 5.738   1.289  H12  A1CB6 94  
A1CB6 H13  H13  H 0 1 N N N N N N 23.743 11.318 -13.481 -17.758 5.970   -0.472 H13  A1CB6 95  
A1CB6 H14  H14  H 0 1 N N N N N N 21.649 9.398  -14.482 -15.711 7.369   -0.423 H14  A1CB6 96  
A1CB6 H15  H15  H 0 1 N N N N N N 22.553 9.417  -12.929 -15.595 7.137   1.338  H15  A1CB6 97  
A1CB6 H16  H16  H 0 1 N N N N N N 20.854 11.777 -13.130 -15.392 4.689   1.002  H16  A1CB6 98  
A1CB6 H17  H17  H 0 1 N N N N N N 19.885 10.290 -13.406 -15.508 4.921   -0.759 H17  A1CB6 99  
A1CB6 H18  H18  H 0 1 N N N N N N 21.516 11.101 -10.965 -13.462 6.320   -0.709 H18  A1CB6 100 
A1CB6 H19  H19  H 0 1 N N N N N N 19.812 10.539 -11.058 -13.346 6.088   1.052  H19  A1CB6 101 
A1CB6 H20  H20  H 0 1 N N N N N N 21.487 8.467  -12.121 -13.143 3.640   0.716  H20  A1CB6 102 
A1CB6 H21  H21  H 0 1 N N N N N N 22.200 9.010  -10.565 -13.259 3.872   -1.045 H21  A1CB6 103 
A1CB6 H22  H22  H 0 1 N N N N N N 19.221 8.410  -10.838 -11.212 5.271   -0.995 H22  A1CB6 104 
A1CB6 H23  H23  H 0 1 N N N N N N 20.416 7.114  -10.493 -11.097 5.039   0.766  H23  A1CB6 105 
A1CB6 H24  H24  H 0 1 N N N N N N 21.047 9.233  -8.711  -10.894 2.591   0.430  H24  A1CB6 106 
A1CB6 H25  H25  H 0 1 N N N N N N 19.255 9.103  -8.695  -11.010 2.822   -1.331 H25  A1CB6 107 
A1CB6 H26  H26  H 0 1 N N N N N N 21.341 7.178  -7.721  -8.963  4.222   -1.281 H26  A1CB6 108 
A1CB6 H27  H27  H 0 1 N N N N N N 19.678 7.485  -7.115  -8.847  3.990   0.480  H27  A1CB6 109 
A1CB6 H28  H28  H 0 1 N N N N N N 20.110 6.094  -9.781  -8.644  1.541   0.144  H28  A1CB6 110 
A1CB6 H29  H29  H 0 1 N N N N N N 18.700 6.017  -8.670  -8.760  1.773   -1.617 H29  A1CB6 111 
A1CB6 H30  H30  H 0 1 N N N N N N 19.573 4.053  -7.968  -6.714  3.172   -1.568 H30  A1CB6 112 
A1CB6 H31  H31  H 0 1 N N N N N N 21.162 4.389  -8.734  -6.598  2.941   0.193  H31  A1CB6 113 
A1CB6 H32  H32  H 0 1 N N N N N N 21.917 5.636  -6.845  -6.395  0.492   -0.143 H32  A1CB6 114 
A1CB6 H33  H33  H 0 1 N N N N N N 20.267 5.701  -6.138  -6.511  0.724   -1.903 H33  A1CB6 115 
A1CB6 H34  H34  H 0 1 N N N N N N 20.287 3.272  -5.771  -4.464  2.123   -1.854 H34  A1CB6 116 
A1CB6 H35  H35  H 0 1 N N N N N N 21.884 3.136  -6.582  -4.348  1.891   -0.093 H35  A1CB6 117 
A1CB6 H36  H36  H 0 1 N N N N N N 24.024 6.112  -3.066  -2.481  -1.775  -2.194 H36  A1CB6 118 
A1CB6 H37  H37  H 0 1 N N N N N N 23.396 4.534  -1.454  -0.047  -1.787  -2.459 H37  A1CB6 119 
A1CB6 H38  H38  H 0 1 N N N N N N 23.400 3.188  -2.644  -0.699  -0.275  -3.136 H38  A1CB6 120 
A1CB6 H39  H39  H 0 1 N N N N N N 25.851 2.302  0.074   1.458   0.742   -2.813 H39  A1CB6 121 
A1CB6 H40  H40  H 0 1 N N N N N N 22.884 2.444  -0.490  2.400   0.641   0.090  H40  A1CB6 122 
A1CB6 H41  H41  H 0 1 N N N N N N 24.171 1.075  1.848   3.641   1.967   -2.366 H41  A1CB6 123 
A1CB6 H42  H42  H 0 1 N N N N N N 22.828 -0.307 -0.474  4.575   -0.420  -0.703 H42  A1CB6 124 
A1CB6 H43  H43  H 0 1 N N N N N N 25.809 -0.094 0.213   3.533   -0.271  -3.570 H43  A1CB6 125 
A1CB6 H44  H44  H 0 1 N N N N N N 24.293 -1.538 -2.016  5.338   -1.963  -3.132 H44  A1CB6 126 
A1CB6 H45  H45  H 0 1 N N N N N N 25.358 -2.254 -0.758  4.323   -2.661  -1.847 H45  A1CB6 127 
A1CB6 H46  H46  H 0 1 N N N N N N 22.687 -2.342 -0.215  6.811   -0.329  -0.607 H46  A1CB6 128 
A1CB6 H47  H47  H 0 1 N N N N N N 23.315 -3.572 2.502   8.068   1.510   -2.696 H47  A1CB6 129 
A1CB6 H48  H48  H 0 1 N N N N N N 22.188 -4.912 0.012   9.304   0.069   -0.303 H48  A1CB6 130 
A1CB6 H49  H49  H 0 1 N N N N N N 20.097 -5.065 1.109   9.621   2.333   0.616  H49  A1CB6 131 
A1CB6 H50  H50  H 0 1 N N N N N N 20.482 -3.069 -0.218  7.543   1.135   1.189  H50  A1CB6 132 
A1CB6 H51  H51  H 0 1 N N N N N N 18.996 -1.713 1.867   7.898   3.494   1.975  H51  A1CB6 133 
A1CB6 H52  H52  H 0 1 N N N N N N 18.569 -3.458 1.880   6.979   4.067   0.563  H52  A1CB6 134 
A1CB6 H53  H53  H 0 1 N N N N N N 23.413 -8.973 0.571   10.542  -1.223  -0.434 H53  A1CB6 135 
A1CB6 H54  H54  H 0 1 N N N N N N 23.978 -8.100 2.035   11.487  -1.334  -1.939 H54  A1CB6 136 
A1CB6 H55  H55  H 0 1 N N N N N N 25.492 -8.206 0.007   13.588  -1.282  -0.652 H55  A1CB6 137 
A1CB6 H56  H56  H 0 1 N N N N N N 24.357 -5.718 -0.941  11.764  -1.183  1.798  H56  A1CB6 138 
A1CB6 H57  H57  H 0 1 N N N N N N 22.854 -8.304 -1.550  13.674  0.903   0.647  H57  A1CB6 139 
A1CB6 H58  H58  H 0 1 N N N N N N 23.479 -6.090 -3.151  13.576  0.930   3.107  H58  A1CB6 140 
A1CB6 H59  H59  H 0 1 N N N N N N 21.308 -6.875 -4.446  11.808  3.094   1.878  H59  A1CB6 141 
A1CB6 H60  H60  H 0 1 N N N N N N 22.636 -9.333 -4.567  11.877  3.011   4.389  H60  A1CB6 142 
A1CB6 H61  H61  H 0 1 N N N N N N 23.928 -8.214 -4.013  13.649  3.151   4.311  H61  A1CB6 143 
A1CB6 H62  H62  H 0 1 N N N N N N 26.933 -4.207 -2.650  15.799  -2.354  3.319  H62  A1CB6 144 
A1CB6 H63  H63  H 0 1 N N N N N N 25.187 -4.345 -2.254  14.726  -3.184  4.471  H63  A1CB6 145 
A1CB6 H64  H64  H 0 1 N N N N N N 26.424 -4.829 -1.044  15.290  -4.032  3.011  H64  A1CB6 146 
A1CB6 H65  H65  H 0 1 N N N N N N 25.945 3.922  -3.958  -1.059  -1.165  0.437  H65  A1CB6 147 
A1CB6 H66  H66  H 0 1 N N N N N N 25.036 4.412  -6.289  -3.682  -1.286  0.615  H66  A1CB6 148 
A1CB6 H67  H67  H 0 1 N N N N N N 26.292 7.125  -5.607  -2.583  -4.115  0.665  H67  A1CB6 149 
A1CB6 H68  H68  H 0 1 N N N N N N 26.501 5.958  -8.260  -4.447  -3.912  2.512  H68  A1CB6 150 
A1CB6 H69  H69  H 0 1 N N N N N N 25.798 7.590  -7.996  -5.215  -2.680  1.483  H69  A1CB6 151 
A1CB6 H70  H70  H 0 1 N N N N N N 23.611 6.177  -7.373  -5.508  -4.363  -0.314 H70  A1CB6 152 
A1CB6 H71  H71  H 0 1 N N N N N N 24.410 4.918  -8.374  -4.740  -5.595  0.715  H71  A1CB6 153 
A1CB6 H72  H72  H 0 1 N N N N N N 23.513 7.702  -9.216  -6.526  -5.294  2.408  H72  A1CB6 154 
A1CB6 H73  H73  H 0 1 N N N N N N 22.892 6.116  -9.784  -7.294  -4.062  1.379  H73  A1CB6 155 
A1CB6 H74  H74  H 0 1 N N N N N N 25.722 6.215  -10.283 -7.586  -5.745  -0.418 H74  A1CB6 156 
A1CB6 H75  H75  H 0 1 N N N N N N 24.978 7.730  -10.899 -6.818  -6.977  0.611  H75  A1CB6 157 
A1CB6 H76  H76  H 0 1 N N N N N N 23.180 5.651  -11.603 -8.605  -6.676  2.304  H76  A1CB6 158 
A1CB6 H77  H77  H 0 1 N N N N N N 24.820 5.011  -11.958 -9.373  -5.444  1.275  H77  A1CB6 159 
A1CB6 H78  H78  H 0 1 N N N N N N 23.249 7.073  -13.365 -9.665  -7.127  -0.522 H78  A1CB6 160 
A1CB6 H79  H79  H 0 1 N N N N N N 24.684 6.143  -13.916 -8.897  -8.360  0.507  H79  A1CB6 161 
A1CB6 H80  H80  H 0 1 N N N N N N 25.955 7.768  -12.226 -10.684 -8.059  2.200  H80  A1CB6 162 
A1CB6 H81  H81  H 0 1 N N N N N N 24.526 8.814  -12.523 -11.451 -6.826  1.171  H81  A1CB6 163 
A1CB6 H82  H82  H 0 1 N N N N N N 26.835 8.301  -14.224 -11.744 -8.509  -0.626 H82  A1CB6 164 
A1CB6 H83  H83  H 0 1 N N N N N N 25.521 9.512  -14.412 -10.976 -9.742  0.403  H83  A1CB6 165 
A1CB6 H84  H84  H 0 1 N N N N N N 24.209 7.243  -15.182 -12.762 -9.441  2.096  H84  A1CB6 166 
A1CB6 H85  H85  H 0 1 N N N N N N 25.882 6.839  -15.695 -13.530 -8.208  1.067  H85  A1CB6 167 
A1CB6 H86  H86  H 0 1 N N N N N N 25.279 9.598  -16.386 -13.823 -9.891  -0.730 H86  A1CB6 168 
A1CB6 H87  H87  H 0 1 N N N N N N 23.992 8.518  -17.021 -13.055 -11.124 0.299  H87  A1CB6 169 
A1CB6 H88  H88  H 0 1 N N N N N N 26.882 7.729  -17.398 -14.841 -10.823 1.992  H88  A1CB6 170 
A1CB6 H89  H89  H 0 1 N N N N N N 26.191 9.026  -18.431 -15.609 -9.590  0.963  H89  A1CB6 171 
A1CB6 H90  H90  H 0 1 N N N N N N 24.579 6.511  -18.101 -15.901 -11.274 -0.834 H90  A1CB6 172 
A1CB6 H91  H91  H 0 1 N N N N N N 26.073 6.412  -19.093 -15.133 -12.506 0.195  H91  A1CB6 173 
A1CB6 H92  H92  H 0 1 N N N N N N 24.101 6.932  -20.488 -17.605 -12.664 0.311  H92  A1CB6 174 
A1CB6 H93  H93  H 0 1 N N N N N N 23.778 8.393  -19.494 -16.920 -12.205 1.888  H93  A1CB6 175 
A1CB6 H94  H94  H 0 1 N N N N N N 25.272 8.294  -20.487 -17.688 -10.972 0.859  H94  A1CB6 176 
A1CB6 H95  H95  H 0 1 N N N N N N 23.574 5.074  -5.463  -2.103  0.966   -1.262 H95  A1CB6 177 
A1CB6 H96  H96  H 0 1 N N N N N N 25.219 -8.150 -2.477  14.660  -0.870  2.015  H96  A1CB6 178 
A1CB6 H97  H97  H 0 1 N N N N N N 26.454 -1.916 -2.776  3.988   -3.759  -3.942 H97  A1CB6 179 
A1CB6 H98  H98  H 0 1 N N N N N N 17.361 -2.249 0.333   5.581   3.782   2.478  H98  A1CB6 180 
A1CB6 H99  H99  H 0 1 N N N N N N 20.962 -5.064 3.248   8.605   4.141   -0.570 H99  A1CB6 181 
A1CB6 H100 H100 H 0 0 N N N N N N 23.681 -8.234 -6.309  12.597  5.284   4.543  H100 A1CB6 182 
A1CB6 H101 H101 H 0 0 N N N N N N 20.452 -7.887 -2.533  14.698  2.940   2.112  H101 A1CB6 183 
A1CB6 H102 H102 H 0 0 N N N N N N 22.030 -4.890 -1.793  10.697  1.076   2.763  H102 A1CB6 184 
A1CB6 H103 H103 H 0 0 N N N N N N 25.646 -6.780 1.810   12.491  -3.393  -0.886 H103 A1CB6 185 
A1CB6 H104 H104 H 0 0 N N N N N N 20.223 -8.306 2.995   14.822  0.762   -1.774 H104 A1CB6 186 
A1CB6 H105 H105 H 0 0 N N N N N N 24.695 -4.802 1.094   7.736   -0.755  -3.384 H105 A1CB6 187 
A1CB6 H106 H106 H 0 0 N N N N N N 21.988 0.345  1.985   4.041   3.066   -0.281 H106 A1CB6 188 
A1CB6 H107 H107 H 0 0 N N N N N N 22.961 3.438  1.599   0.705   2.258   -0.388 H107 A1CB6 189 
A1CB6 H108 H108 H 0 0 N N N N N N 26.484 5.773  -2.669  -1.431  -3.673  -0.977 H108 A1CB6 190 
# 
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 
A1CB6 C81 C80  SING N N 1   
A1CB6 C80 C79  SING N N 2   
A1CB6 C01 C02  SING N N 3   
A1CB6 C02 C03  SING N N 4   
A1CB6 C79 C78  SING N N 5   
A1CB6 C03 C04  SING N N 6   
A1CB6 C78 C77  SING N N 7   
A1CB6 C04 C05  SING N N 8   
A1CB6 C77 C76  SING N N 9   
A1CB6 C05 C06  SING N N 10  
A1CB6 C76 C75  SING N N 11  
A1CB6 C06 C07  SING N N 12  
A1CB6 C07 C08  SING N N 13  
A1CB6 C74 C75  SING N N 14  
A1CB6 C74 C73  SING N N 15  
A1CB6 C08 C09  SING N N 16  
A1CB6 C73 C72  SING N N 17  
A1CB6 C09 C10  SING N N 18  
A1CB6 C10 C11  SING N N 19  
A1CB6 C72 C71  SING N N 20  
A1CB6 C11 C12  SING N N 21  
A1CB6 C71 C70  SING N N 22  
A1CB6 C12 C13  SING N N 23  
A1CB6 C14 C15  SING N N 24  
A1CB6 C14 C13  SING N N 25  
A1CB6 C70 C69  SING N N 26  
A1CB6 C15 C16  SING N N 27  
A1CB6 C69 C68  SING N N 28  
A1CB6 C16 C17  SING N N 29  
A1CB6 C68 C67  DOUB N E 30  
A1CB6 C17 C18  SING N N 31  
A1CB6 O52 C51  SING N N 32  
A1CB6 C67 C66  SING N N 33  
A1CB6 C18 N20  SING N N 34  
A1CB6 C18 O19  DOUB N N 35  
A1CB6 N20 C21  SING N N 36  
A1CB6 C51 C50  SING N N 37  
A1CB6 C66 O82  SING N N 38  
A1CB6 C66 C21  SING N N 39  
A1CB6 C50 O53  SING N N 40  
A1CB6 C50 C49  SING N N 41  
A1CB6 O57 C56  DOUB N N 42  
A1CB6 C21 C22  SING N N 43  
A1CB6 C49 O54  SING N N 44  
A1CB6 C49 C47  SING N N 45  
A1CB6 C56 N55  SING N N 46  
A1CB6 C56 C58  SING N N 47  
A1CB6 C22 O23  SING N N 48  
A1CB6 O31 C30  SING N N 49  
A1CB6 N55 C46  SING N N 50  
A1CB6 O23 C24  SING N N 51  
A1CB6 O29 C24  SING N N 52  
A1CB6 O29 C28  SING N N 53  
A1CB6 C47 C46  SING N N 54  
A1CB6 C47 O48  SING N N 55  
A1CB6 C30 C28  SING N N 56  
A1CB6 C46 C45  SING N N 57  
A1CB6 C24 C25  SING N N 58  
A1CB6 C28 C27  SING N N 59  
A1CB6 O48 C43  SING N N 60  
A1CB6 O40 C39  SING N N 61  
A1CB6 C25 C26  SING N N 62  
A1CB6 C25 O65  SING N N 63  
A1CB6 C45 O59  SING N N 64  
A1CB6 C45 C44  SING N N 65  
A1CB6 C27 C26  SING N N 66  
A1CB6 C27 O32  SING N N 67  
A1CB6 O63 C34  SING N N 68  
A1CB6 C37 C39  SING N N 69  
A1CB6 C37 O38  SING N N 70  
A1CB6 C37 C36  SING N N 71  
A1CB6 C33 O32  SING N N 72  
A1CB6 C33 O38  SING N N 73  
A1CB6 C33 C34  SING N N 74  
A1CB6 O61 C60  DOUB N N 75  
A1CB6 C43 C44  SING N N 76  
A1CB6 C43 C60  SING N N 77  
A1CB6 C43 O42  SING N N 78  
A1CB6 C26 O64  SING N N 79  
A1CB6 C35 C34  SING N N 80  
A1CB6 C35 C36  SING N N 81  
A1CB6 C35 O42  SING N N 82  
A1CB6 C36 O41  SING N N 83  
A1CB6 C60 O62  SING N N 84  
A1CB6 C01 H1   SING N N 85  
A1CB6 C01 H2   SING N N 86  
A1CB6 C01 H3   SING N N 87  
A1CB6 C02 H4   SING N N 88  
A1CB6 C02 H5   SING N N 89  
A1CB6 C03 H6   SING N N 90  
A1CB6 C03 H7   SING N N 91  
A1CB6 C04 H8   SING N N 92  
A1CB6 C04 H9   SING N N 93  
A1CB6 C05 H10  SING N N 94  
A1CB6 C05 H11  SING N N 95  
A1CB6 C06 H12  SING N N 96  
A1CB6 C06 H13  SING N N 97  
A1CB6 C07 H14  SING N N 98  
A1CB6 C07 H15  SING N N 99  
A1CB6 C08 H16  SING N N 100 
A1CB6 C08 H17  SING N N 101 
A1CB6 C09 H18  SING N N 102 
A1CB6 C09 H19  SING N N 103 
A1CB6 C10 H20  SING N N 104 
A1CB6 C10 H21  SING N N 105 
A1CB6 C11 H22  SING N N 106 
A1CB6 C11 H23  SING N N 107 
A1CB6 C12 H24  SING N N 108 
A1CB6 C12 H25  SING N N 109 
A1CB6 C13 H26  SING N N 110 
A1CB6 C13 H27  SING N N 111 
A1CB6 C14 H28  SING N N 112 
A1CB6 C14 H29  SING N N 113 
A1CB6 C15 H30  SING N N 114 
A1CB6 C15 H31  SING N N 115 
A1CB6 C16 H32  SING N N 116 
A1CB6 C16 H33  SING N N 117 
A1CB6 C17 H34  SING N N 118 
A1CB6 C17 H35  SING N N 119 
A1CB6 C21 H36  SING N N 120 
A1CB6 C22 H37  SING N N 121 
A1CB6 C22 H38  SING N N 122 
A1CB6 C24 H39  SING N N 123 
A1CB6 C25 H40  SING N N 124 
A1CB6 C26 H41  SING N N 125 
A1CB6 C27 H42  SING N N 126 
A1CB6 C28 H43  SING N N 127 
A1CB6 C30 H44  SING N N 128 
A1CB6 C30 H45  SING N N 129 
A1CB6 C33 H46  SING N N 130 
A1CB6 C34 H47  SING N N 131 
A1CB6 C35 H48  SING N N 132 
A1CB6 C36 H49  SING N N 133 
A1CB6 C37 H50  SING N N 134 
A1CB6 C39 H51  SING N N 135 
A1CB6 C39 H52  SING N N 136 
A1CB6 C44 H53  SING N N 137 
A1CB6 C44 H54  SING N N 138 
A1CB6 C45 H55  SING N N 139 
A1CB6 C46 H56  SING N N 140 
A1CB6 C47 H57  SING N N 141 
A1CB6 C49 H58  SING N N 142 
A1CB6 C50 H59  SING N N 143 
A1CB6 C51 H60  SING N N 144 
A1CB6 C51 H61  SING N N 145 
A1CB6 C58 H62  SING N N 146 
A1CB6 C58 H63  SING N N 147 
A1CB6 C58 H64  SING N N 148 
A1CB6 C66 H65  SING N N 149 
A1CB6 C67 H66  SING N N 150 
A1CB6 C68 H67  SING N N 151 
A1CB6 C69 H68  SING N N 152 
A1CB6 C69 H69  SING N N 153 
A1CB6 C70 H70  SING N N 154 
A1CB6 C70 H71  SING N N 155 
A1CB6 C71 H72  SING N N 156 
A1CB6 C71 H73  SING N N 157 
A1CB6 C72 H74  SING N N 158 
A1CB6 C72 H75  SING N N 159 
A1CB6 C73 H76  SING N N 160 
A1CB6 C73 H77  SING N N 161 
A1CB6 C74 H78  SING N N 162 
A1CB6 C74 H79  SING N N 163 
A1CB6 C75 H80  SING N N 164 
A1CB6 C75 H81  SING N N 165 
A1CB6 C76 H82  SING N N 166 
A1CB6 C76 H83  SING N N 167 
A1CB6 C77 H84  SING N N 168 
A1CB6 C77 H85  SING N N 169 
A1CB6 C78 H86  SING N N 170 
A1CB6 C78 H87  SING N N 171 
A1CB6 C79 H88  SING N N 172 
A1CB6 C79 H89  SING N N 173 
A1CB6 C80 H90  SING N N 174 
A1CB6 C80 H91  SING N N 175 
A1CB6 C81 H92  SING N N 176 
A1CB6 C81 H93  SING N N 177 
A1CB6 C81 H94  SING N N 178 
A1CB6 N20 H95  SING N N 179 
A1CB6 N55 H96  SING N N 180 
A1CB6 O31 H97  SING N N 181 
A1CB6 O40 H98  SING N N 182 
A1CB6 O41 H99  SING N N 183 
A1CB6 O52 H100 SING N N 184 
A1CB6 O53 H101 SING N N 185 
A1CB6 O54 H102 SING N N 186 
A1CB6 O59 H103 SING N N 187 
A1CB6 O62 H104 SING N N 188 
A1CB6 O63 H105 SING N N 189 
A1CB6 O64 H106 SING N N 190 
A1CB6 O65 H107 SING N N 191 
A1CB6 O82 H108 SING N N 192 
# 
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 
A1CB6 SMILES           ACDLabs              14.52   "CCCCCCCCCCCCC\C=C\C(O)C(NC(=O)CCCCCCCCCCCCCCCCC)COC1OC(CO)C(OC2OC(CO)C(O)C(OC3(CC(O)C(NC(C)=O)C(O3)C(O)C(O)CO)C(=O)O)C2O)C(O)C1O"                                                                                                                                                                                                                                                                                                                            
A1CB6 InChI            InChI                1.06    "InChI=1S/C59H108N2O21/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(69)61-40(41(66)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-77-56-51(73)50(72)53(45(37-64)79-56)80-57-52(74)55(49(71)44(36-63)78-57)82-59(58(75)76)34-42(67)47(60-39(3)65)54(81-59)48(70)43(68)35-62/h30,32,40-45,47-57,62-64,66-68,70-74H,4-29,31,33-38H2,1-3H3,(H,60,65)(H,61,69)(H,75,76)/b32-30+/t40-,41+,42-,43+,44+,45+,47+,48+,49-,50+,51+,52+,53+,54+,55-,56+,57-,59-/m0/s1" 
A1CB6 InChIKey         InChI                1.06    UIKPUUZBQYTDRX-YRRBDHRDSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                   
A1CB6 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](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC"                                                                                                                                                                                                                                              
A1CB6 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](O)CO)C(O)=O)[CH]2O)[CH](O)[CH]1O)[CH](O)C=CCCCCCCCCCCCCC"                                                                                                                                                                                                                                                                         
A1CB6 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)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O"                                                                                                                                                                                                                                       
A1CB6 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)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 
A1CB6 "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->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside"                                                                                                                                                                           
A1CB6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S},4~{S},5~{R},6~{R})-5-acetamido-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-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]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 
A1CB6 "Create component"   2025-05-09 RCSB 
A1CB6 "Initial release"    2025-11-19 RCSB 
A1CB6 "Other modification" 2025-12-01 RCSB 
# 
