data_A1CB7
# 
_chem_comp.id                                    A1CB7 
_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->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C73 H131 N3 O31" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "GM1 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                        1546.823 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CB7 
_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        9OHW 
_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 
A1CB7 C01  C1   C 0 1 N N N N N N -10.119 -28.960 37.811 25.064  10.299  -2.706 C01  A1CB7 1   
A1CB7 C02  C2   C 0 1 N N N N N N -10.565 -29.037 36.347 24.400  9.236   -1.828 C02  A1CB7 2   
A1CB7 C03  C3   C 0 1 N N N N N N -11.947 -29.697 36.194 22.897  9.209   -2.109 C03  A1CB7 3   
A1CB7 C04  C4   C 0 1 N N N N N N -12.210 -30.147 34.740 22.233  8.146   -1.231 C04  A1CB7 4   
A1CB7 C05  C5   C 0 1 N N N N N N -13.539 -30.927 34.603 20.729  8.119   -1.513 C05  A1CB7 5   
A1CB7 C06  C6   C 0 1 N N N N N N -13.311 -32.406 34.172 20.065  7.056   -0.635 C06  A1CB7 6   
A1CB7 C07  C7   C 0 1 N N N N N N -14.461 -32.940 33.295 18.562  7.029   -0.916 C07  A1CB7 7   
A1CB7 C08  C8   C 0 1 N N N N N N -14.730 -34.447 33.569 17.898  5.966   -0.038 C08  A1CB7 8   
A1CB7 C09  C9   C 0 1 N N N N N N -15.566 -35.119 32.490 16.394  5.939   -0.319 C09  A1CB7 9   
A1CB7 C10  C10  C 0 1 N N N N N N -15.820 -36.617 32.828 15.730  4.876   0.558  C10  A1CB7 10  
A1CB7 C11  C11  C 0 1 N N N N N N -15.733 -37.525 31.569 14.226  4.849   0.277  C11  A1CB7 11  
A1CB7 C12  C12  C 0 1 N N N N N N -16.210 -38.998 31.868 13.563  3.786   1.155  C12  A1CB7 12  
A1CB7 C13  C13  C 0 1 N N N N N N -15.462 -39.624 33.082 12.059  3.759   0.874  C13  A1CB7 13  
A1CB7 C14  C14  C 0 1 N N N N N N -15.840 -41.137 33.286 11.395  2.696   1.752  C14  A1CB7 14  
A1CB7 C15  C15  C 0 1 N N N N N N -16.978 -41.363 34.332 9.891   2.669   1.470  C15  A1CB7 15  
A1CB7 C16  C16  C 0 1 N N N N N N -17.577 -42.808 34.253 9.227   1.606   2.348  C16  A1CB7 16  
A1CB7 C17  C17  C 0 1 N N N N N N -18.256 -43.290 35.578 7.724   1.579   2.067  C17  A1CB7 17  
A1CB7 C18  C18  C 0 1 N N N N N N -19.564 -42.487 35.914 7.070   0.532   2.932  C18  A1CB7 18  
A1CB7 C21  C19  C 0 1 N N S N N N -19.651 -43.034 38.515 5.104   -0.689  3.695  C21  A1CB7 19  
A1CB7 C22  C20  C 0 1 N N N N N N -19.820 -44.631 38.492 3.632   -0.331  3.904  C22  A1CB7 20  
A1CB7 C24  C21  C 0 1 N N R N N N -20.955 -46.425 37.356 1.554   -0.072  2.736  C24  A1CB7 21  
A1CB7 C25  C22  C 0 1 N N R N N N -21.557 -46.660 36.036 0.950   -0.047  1.330  C25  A1CB7 22  
A1CB7 C26  C23  C 0 1 N N R N N N -21.632 -48.084 35.669 -0.552  0.236   1.432  C26  A1CB7 23  
A1CB7 C27  C24  C 0 1 N N S N N N -20.287 -48.779 35.829 -1.201  -0.826  2.325  C27  A1CB7 24  
A1CB7 C28  C25  C 0 1 N N R N N N -19.501 -48.346 37.094 -0.513  -0.821  3.693  C28  A1CB7 25  
A1CB7 C30  C26  C 0 1 N N N N N N -17.983 -48.660 36.942 -1.116  -1.920  4.570  C30  A1CB7 26  
A1CB7 C33  C27  C 0 1 N N S N N N -19.800 -50.827 34.899 -3.430  -1.128  1.498  C33  A1CB7 27  
A1CB7 C34  C28  C 0 1 N N R N N N -19.978 -52.357 35.065 -4.896  -0.850  1.839  C34  A1CB7 28  
A1CB7 C35  C29  C 0 1 N N R N N N -19.518 -53.125 33.911 -5.788  -1.442  0.743  C35  A1CB7 29  
A1CB7 C36  C30  C 0 1 N N S N N N -20.024 -52.576 32.600 -5.382  -0.845  -0.608 C36  A1CB7 30  
A1CB7 C37  C31  C 0 1 N N R N N N -19.606 -51.107 32.502 -3.897  -1.123  -0.854 C37  A1CB7 31  
A1CB7 C39  C32  C 0 1 N N N N N N -19.996 -50.504 31.134 -3.469  -0.478  -2.174 C39  A1CB7 32  
A1CB7 C42  C33  C 0 1 N N S N N N -21.825 -53.786 31.684 -6.869  0.958   -1.145 C42  A1CB7 33  
A1CB7 C43  C34  C 0 1 N N R N N N -23.324 -54.160 31.876 -7.107  2.444   -0.867 C43  A1CB7 34  
A1CB7 C44  C35  C 0 1 N N R N N N -23.717 -55.261 30.964 -8.430  2.870   -1.511 C44  A1CB7 35  
A1CB7 C45  C36  C 0 1 N N R N N N -23.230 -55.094 29.575 -8.378  2.560   -3.010 C45  A1CB7 36  
A1CB7 C46  C37  C 0 1 N N R N N N -21.749 -54.679 29.495 -8.090  1.069   -3.205 C46  A1CB7 37  
A1CB7 C48  C38  C 0 1 N N N N N N -21.370 -54.394 28.031 -7.978  0.762   -4.700 C48  A1CB7 38  
A1CB7 C52  C39  C 0 1 N N R N N N -25.607 -56.623 31.394 -9.999  4.662   -1.237 C52  A1CB7 39  
A1CB7 C53  C40  C 0 1 N N R N N N -27.126 -56.518 31.553 -10.088 6.154   -0.907 C53  A1CB7 40  
A1CB7 C54  C41  C 0 1 N N S N N N -27.848 -57.810 31.595 -11.560 6.576   -0.882 C54  A1CB7 41  
A1CB7 C55  C42  C 0 1 N N R N N N -27.341 -58.832 30.658 -12.199 6.241   -2.233 C55  A1CB7 42  
A1CB7 C56  C43  C 0 1 N N R N N N -25.832 -59.004 30.827 -12.028 4.745   -2.512 C56  A1CB7 43  
A1CB7 C58  C44  C 0 1 N N N N N N -25.305 -60.146 29.926 -12.612 4.413   -3.887 C58  A1CB7 44  
A1CB7 C64  C45  C 0 1 N N N N N N -23.889 -53.915 34.416 -6.039  2.851   1.285  C64  A1CB7 45  
A1CB7 C66  C46  C 0 1 N N N N N N -24.254 -52.420 34.395 -6.107  3.080   2.773  C66  A1CB7 46  
A1CB7 C68  C47  C 0 1 N N S N N N -18.745 -55.540 34.053 -8.070  -2.174  0.698  C68  A1CB7 47  
A1CB7 C69  C48  C 0 1 N N N N N N -19.228 -56.959 34.423 -7.880  -2.594  -0.762 C69  A1CB7 48  
A1CB7 C70  C49  C 0 1 N N S N N N -18.104 -57.884 34.781 -8.905  -3.677  -1.112 C70  A1CB7 49  
A1CB7 C71  C50  C 0 1 N N R N N N -17.324 -57.320 35.897 -10.313 -3.138  -0.841 C71  A1CB7 50  
A1CB7 C72  C51  C 0 1 N N R N N N -16.713 -56.033 35.364 -10.409 -2.697  0.622  C72  A1CB7 51  
A1CB7 C74  C52  C 0 1 N N R N N N -15.638 -55.421 36.309 -11.794 -2.103  0.885  C74  A1CB7 52  
A1CB7 C75  C53  C 0 1 N N R N N N -15.254 -53.968 35.759 -11.855 -1.566  2.316  C75  A1CB7 53  
A1CB7 C76  C54  C 0 1 N N N N N N -15.924 -52.811 36.529 -13.271 -1.069  2.615  C76  A1CB7 54  
A1CB7 C81  C55  C 0 1 N N N N N N -16.412 -59.396 37.204 -11.756 -4.391  -2.353 C81  A1CB7 55  
A1CB7 C83  C56  C 0 1 N N N N N N -15.214 -60.319 37.545 -12.769 -5.474  -2.620 C83  A1CB7 56  
A1CB7 C85  C57  C 0 1 N N N N N N -18.142 -55.589 32.689 -7.812  -3.354  1.598  C85  A1CB7 57  
A1CB7 C91  C58  C 0 1 N N R N N N -18.190 -42.537 38.939 5.205   -2.053  3.009  C91  A1CB7 58  
A1CB7 C92  C59  C 0 1 N N N N N N -18.029 -40.963 38.866 6.656   -2.406  2.803  C92  A1CB7 59  
A1CB7 C93  C60  C 0 1 N N N N N N -17.341 -40.421 37.802 7.115   -2.608  1.594  C93  A1CB7 60  
A1CB7 C94  C61  C 0 1 N N N N N N -17.152 -38.851 37.675 8.566   -2.961  1.388  C94  A1CB7 61  
A1CB7 C95  C62  C 0 1 N N N N N N -16.008 -38.489 36.631 8.666   -4.264  0.592  C95  A1CB7 62  
A1CB7 C96  C63  C 0 1 N N N N N N -14.590 -39.015 37.116 10.139  -4.622  0.383  C96  A1CB7 63  
A1CB7 C97  C64  C 0 1 N N N N N N -13.408 -38.087 36.605 10.239  -5.925  -0.413 C97  A1CB7 64  
A1CB7 C98  C65  C 0 1 N N N N N N -13.912 -36.615 36.368 11.712  -6.283  -0.622 C98  A1CB7 65  
A1CB7 C99  C66  C 0 1 N N N N N N -13.417 -35.620 37.490 11.811  -7.586  -1.417 C99  A1CB7 66  
A1CB7 CA0  C67  C 0 1 N N N N N N -11.893 -35.764 37.770 13.284  -7.945  -1.626 CA0  A1CB7 67  
A1CB7 CA1  C68  C 0 1 N N N N N N -11.021 -35.197 36.589 13.384  -9.247  -2.422 CA1  A1CB7 68  
A1CB7 CA2  C69  C 0 1 N N N N N N -10.325 -33.855 36.973 14.857  -9.606  -2.631 CA2  A1CB7 69  
A1CB7 CA3  C70  C 0 1 N N N N N N -9.176  -34.073 37.991 14.957  -10.909 -3.427 CA3  A1CB7 70  
A1CB7 CA4  C71  C 0 1 N N N N N N -8.691  -32.736 38.586 16.430  -11.267 -3.635 CA4  A1CB7 71  
A1CB7 CA5  C72  C 0 1 N N N N N N -7.633  -32.068 37.705 16.530  -12.570 -4.431 CA5  A1CB7 72  
A1CB7 CA6  C73  C 0 1 N N N N N N -6.220  -32.246 38.266 18.003  -12.928 -4.640 CA6  A1CB7 73  
A1CB7 N20  N1   N 0 1 N N N N N N -20.164 -42.397 37.281 5.740   0.329   2.854  N20  A1CB7 74  
A1CB7 N63  N2   N 0 1 N N N N N N -23.459 -54.689 33.231 -7.173  2.668   0.580  N63  A1CB7 75  
A1CB7 N80  N3   N 0 1 N N N N N N -16.210 -58.231 36.252 -11.298 -4.191  -1.101 N80  A1CB7 76  
A1CB7 O19  O1   O 0 1 N N N N N N -20.117 -41.915 35.048 7.740   -0.127  3.698  O19  A1CB7 77  
A1CB7 O23  O2   O 0 1 N N N N N N -20.921 -44.986 37.652 2.944   -0.391  2.652  O23  A1CB7 78  
A1CB7 O29  O3   O 0 1 N N N N N N -19.594 -46.903 37.312 0.885   -1.060  3.523  O29  A1CB7 79  
A1CB7 O31  O4   O 0 1 N N N N N N -17.658 -49.753 37.764 -0.558  -1.841  5.884  O31  A1CB7 80  
A1CB7 O32  O5   O 0 1 N N N N N N -20.532 -50.159 35.905 -2.589  -0.531  2.487  O32  A1CB7 81  
A1CB7 O38  O6   O 0 1 N N N N N N -20.249 -50.336 33.571 -3.127  -0.573  0.216  O38  A1CB7 82  
A1CB7 O40  O7   O 0 1 N N N N N N -20.361 -49.147 31.349 -2.112  -0.826  -2.457 O40  A1CB7 83  
A1CB7 O41  O8   O 0 1 N N N N N N -21.385 -52.653 32.574 -5.609  0.566   -0.594 O41  A1CB7 84  
A1CB7 O47  O9   O 0 1 N N N N N N -21.495 -53.477 30.298 -6.863  0.733   -2.556 O47  A1CB7 85  
A1CB7 O49  O10  O 0 1 N N N N N N -20.063 -54.914 27.843 -7.825  -0.646  -4.887 O49  A1CB7 86  
A1CB7 O50  O11  O 0 1 N N N N N N -24.050 -54.107 28.884 -7.343  3.331   -3.622 O50  A1CB7 87  
A1CB7 O51  O12  O 0 1 N N N N N N -25.151 -55.373 30.900 -8.626  4.272   -1.318 O51  A1CB7 88  
A1CB7 O57  O13  O 0 1 N N N N N N -25.207 -57.714 30.484 -10.639 4.413   -2.491 O57  A1CB7 89  
A1CB7 O59  O14  O 0 1 N N N N N N -24.671 -61.170 30.679 -12.558 3.001   -4.098 O59  A1CB7 90  
A1CB7 O60  O15  O 0 1 N N N N N N -27.590 -58.398 29.342 -11.559 6.995   -3.265 O60  A1CB7 91  
A1CB7 O61  O16  O 0 1 N N N N N N -29.199 -57.576 31.312 -11.649 7.983   -0.645 O61  A1CB7 92  
A1CB7 O62  O17  O 0 1 N N N N N N -27.388 -55.814 32.724 -9.500  6.396   0.372  O62  A1CB7 93  
A1CB7 O65  O18  O 0 1 N N N N N N -23.948 -54.484 35.439 -4.965  2.831   0.723  O65  A1CB7 94  
A1CB7 O67  O19  O 0 1 N N N N N N -19.989 -54.563 34.084 -7.155  -1.123  1.015  O67  A1CB7 95  
A1CB7 O73  O20  O 0 1 N N N N N N -17.740 -55.004 34.969 -9.409  -1.712  0.888  O73  A1CB7 96  
A1CB7 O77  O21  O 0 1 N N N N N N -16.407 -51.913 35.562 -13.300 -0.462  3.908  O77  A1CB7 97  
A1CB7 O78  O22  O 0 1 N N N N N N -13.857 -53.811 35.802 -11.514 -2.609  3.231  O78  A1CB7 98  
A1CB7 O79  O23  O 0 1 N N N N N N -16.179 -55.301 37.588 -12.037 -1.036  -0.035 O79  A1CB7 99  
A1CB7 O82  O24  O 0 1 N N N N N N -17.482 -59.609 37.679 -11.352 -3.700  -3.264 O82  A1CB7 100 
A1CB7 O84  O25  O 0 1 N N N N N N -18.625 -59.137 35.127 -8.782  -4.023  -2.493 O84  A1CB7 101 
A1CB7 O86  O26  O 0 1 N N N N N N -16.912 -55.324 32.541 -8.489  -4.499  1.414  O86  A1CB7 102 
A1CB7 O87  O27  O 0 1 N N N N N N -18.837 -55.892 31.705 -6.997  -3.270  2.486  O87  A1CB7 103 
A1CB7 O88  O28  O 0 1 N N N N N N -19.241 -52.752 36.162 -5.218  -1.454  3.094  O88  A1CB7 104 
A1CB7 O89  O29  O 0 1 N N N N N N -22.033 -48.175 34.336 -1.138  0.189   0.130  O89  A1CB7 105 
A1CB7 O90  O30  O 0 1 N N N N N N -22.828 -46.093 35.985 1.579   0.978   0.558  O90  A1CB7 106 
A1CB7 OA7  O31  O 0 1 N N N N N N -17.954 -42.946 40.255 4.585   -3.045  3.829  OA7  A1CB7 107 
A1CB7 H1   H1   H 0 1 N N N N N N -9.130  -28.483 37.869 24.895  10.060  -3.756 H1   A1CB7 108 
A1CB7 H2   H2   H 0 1 N N N N N N -10.846 -28.367 38.385 24.635  11.276  -2.482 H2   A1CB7 109 
A1CB7 H3   H3   H 0 1 N N N N N N -10.061 -29.975 38.230 26.135  10.319  -2.506 H3   A1CB7 110 
A1CB7 H4   H4   H 0 1 N N N N N N -9.827  -29.626 35.782 24.830  8.260   -2.052 H4   A1CB7 111 
A1CB7 H5   H5   H 0 1 N N N N N N -10.612 -28.017 35.937 24.569  9.475   -0.778 H5   A1CB7 112 
A1CB7 H6   H6   H 0 1 N N N N N N -12.722 -28.974 36.488 22.467  10.186  -1.885 H6   A1CB7 113 
A1CB7 H7   H7   H 0 1 N N N N N N -11.997 -30.576 36.853 22.728  8.970   -3.159 H7   A1CB7 114 
A1CB7 H8   H8   H 0 1 N N N N N N -11.383 -30.795 34.414 22.662  7.170   -1.456 H8   A1CB7 115 
A1CB7 H9   H9   H 0 1 N N N N N N -12.253 -29.257 34.096 22.402  8.385   -0.181 H9   A1CB7 116 
A1CB7 H10  H10  H 0 1 N N N N N N -14.165 -30.430 33.847 20.300  9.095   -1.289 H10  A1CB7 117 
A1CB7 H11  H11  H 0 1 N N N N N N -14.058 -30.917 35.573 20.560  7.880   -2.563 H11  A1CB7 118 
A1CB7 H12  H12  H 0 1 N N N N N N -13.234 -33.030 35.074 20.495  6.080   -0.859 H12  A1CB7 119 
A1CB7 H13  H13  H 0 1 N N N N N N -12.372 -32.468 33.602 20.234  7.295   0.415  H13  A1CB7 120 
A1CB7 H14  H14  H 0 1 N N N N N N -14.193 -32.811 32.236 18.132  8.005   -0.692 H14  A1CB7 121 
A1CB7 H15  H15  H 0 1 N N N N N N -15.374 -32.368 33.515 18.393  6.790   -1.966 H15  A1CB7 122 
A1CB7 H16  H16  H 0 1 N N N N N N -15.261 -34.537 34.528 18.327  4.990   -0.262 H16  A1CB7 123 
A1CB7 H17  H17  H 0 1 N N N N N N -13.763 -34.967 33.635 18.066  6.205   1.012  H17  A1CB7 124 
A1CB7 H18  H18  H 0 1 N N N N N N -15.033 -35.053 31.530 15.965  6.916   -0.095 H18  A1CB7 125 
A1CB7 H19  H19  H 0 1 N N N N N N -16.533 -34.600 32.410 16.225  5.700   -1.370 H19  A1CB7 126 
A1CB7 H20  H20  H 0 1 N N N N N N -16.823 -36.716 33.268 16.160  3.900   0.335  H20  A1CB7 127 
A1CB7 H21  H21  H 0 1 N N N N N N -15.066 -36.949 33.557 15.899  5.115   1.609  H21  A1CB7 128 
A1CB7 H22  H22  H 0 1 N N N N N N -14.689 -37.553 31.223 13.797  5.825   0.501  H22  A1CB7 129 
A1CB7 H23  H23  H 0 1 N N N N N N -16.370 -37.099 30.779 14.058  4.610   -0.773 H23  A1CB7 130 
A1CB7 H24  H24  H 0 1 N N N N N N -17.288 -38.984 32.085 13.992  2.810   0.931  H24  A1CB7 131 
A1CB7 H25  H25  H 0 1 N N N N N N -16.023 -39.618 30.979 13.731  4.025   2.205  H25  A1CB7 132 
A1CB7 H26  H26  H 0 1 N N N N N N -14.378 -39.548 32.910 11.630  4.735   1.098  H26  A1CB7 133 
A1CB7 H27  H27  H 0 1 N N N N N N -15.729 -39.065 33.991 11.890  3.520   -0.176 H27  A1CB7 134 
A1CB7 H28  H28  H 0 1 N N N N N N -16.170 -41.546 32.320 11.824  1.720   1.528  H28  A1CB7 135 
A1CB7 H29  H29  H 0 1 N N N N N N -14.944 -41.676 33.626 11.564  2.935   2.802  H29  A1CB7 136 
A1CB7 H30  H30  H 0 1 N N N N N N -16.569 -41.204 35.341 9.462   3.645   1.694  H30  A1CB7 137 
A1CB7 H31  H31  H 0 1 N N N N N N -17.782 -40.636 34.144 9.722   2.430   0.420  H31  A1CB7 138 
A1CB7 H32  H32  H 0 1 N N N N N N -18.331 -42.827 33.452 9.657   0.630   2.124  H32  A1CB7 139 
A1CB7 H33  H33  H 0 1 N N N N N N -16.763 -43.507 34.007 9.396   1.845   3.398  H33  A1CB7 140 
A1CB7 H34  H34  H 0 1 N N N N N N -18.513 -44.355 35.475 7.294   2.555   2.291  H34  A1CB7 141 
A1CB7 H35  H35  H 0 1 N N N N N N -17.543 -43.163 36.406 7.555   1.340   1.017  H35  A1CB7 142 
A1CB7 H36  H36  H 0 1 N N N N N N -20.310 -42.695 39.328 5.609   -0.729  4.660  H36  A1CB7 143 
A1CB7 H37  H37  H 0 1 N N N N N N -20.007 -44.994 39.513 3.181   -1.038  4.600  H37  A1CB7 144 
A1CB7 H38  H38  H 0 1 N N N N N N -18.900 -45.091 38.103 3.557   0.678   4.311  H38  A1CB7 145 
A1CB7 H39  H39  H 0 1 N N N N N N -21.525 -46.957 38.132 1.433   0.906   3.201  H39  A1CB7 146 
A1CB7 H40  H40  H 0 1 N N N N N N -20.922 -46.160 35.290 1.107   -1.013  0.849  H40  A1CB7 147 
A1CB7 H41  H41  H 0 1 N N N N N N -22.363 -48.586 36.321 -0.708  1.223   1.868  H41  A1CB7 148 
A1CB7 H42  H42  H 0 1 N N N N N N -19.670 -48.552 34.947 -1.089  -1.808  1.864  H42  A1CB7 149 
A1CB7 H43  H43  H 0 1 N N N N N N -19.894 -48.890 37.966 -0.662  0.147   4.171  H43  A1CB7 150 
A1CB7 H44  H44  H 0 1 N N N N N N -17.761 -48.908 35.894 -2.196  -1.789  4.627  H44  A1CB7 151 
A1CB7 H45  H45  H 0 1 N N N N N N -17.393 -47.783 37.244 -0.890  -2.895  4.138  H45  A1CB7 152 
A1CB7 H46  H46  H 0 1 N N N N N N -18.730 -50.600 35.012 -3.259  -2.204  1.478  H46  A1CB7 153 
A1CB7 H47  H47  H 0 1 N N N N N N -21.047 -52.559 35.230 -5.058  0.226   1.900  H47  A1CB7 154 
A1CB7 H48  H48  H 0 1 N N N N N N -18.418 -53.121 33.890 -5.664  -2.524  0.717  H48  A1CB7 155 
A1CB7 H49  H49  H 0 1 N N N N N N -19.571 -53.136 31.769 -5.975  -1.301  -1.401 H49  A1CB7 156 
A1CB7 H50  H50  H 0 1 N N N N N N -18.513 -51.045 32.611 -3.733  -2.199  -0.905 H50  A1CB7 157 
A1CB7 H51  H51  H 0 1 N N N N N N -20.846 -51.058 30.709 -4.111  -0.836  -2.979 H51  A1CB7 158 
A1CB7 H52  H52  H 0 1 N N N N N N -19.141 -50.557 30.444 -3.557  0.606   -2.094 H52  A1CB7 159 
A1CB7 H53  H53  H 0 1 N N N N N N -21.242 -54.672 31.976 -7.664  0.370   -0.686 H53  A1CB7 160 
A1CB7 H54  H54  H 0 1 N N N N N N -23.957 -53.274 31.724 -6.290  3.029   -1.289 H54  A1CB7 161 
A1CB7 H55  H55  H 0 1 N N N N N N -23.306 -56.200 31.362 -9.252  2.320   -1.053 H55  A1CB7 162 
A1CB7 H56  H56  H 0 1 N N N N N N -23.332 -56.059 29.056 -9.336  2.809   -3.467 H56  A1CB7 163 
A1CB7 H57  H57  H 0 1 N N N N N N -21.129 -55.509 29.865 -8.902  0.483   -2.774 H57  A1CB7 164 
A1CB7 H58  H58  H 0 1 N N N N N N -21.379 -53.311 27.840 -8.880  1.101   -5.209 H58  A1CB7 165 
A1CB7 H59  H59  H 0 1 N N N N N N -22.078 -54.891 27.352 -7.111  1.279   -5.112 H59  A1CB7 166 
A1CB7 H60  H60  H 0 1 N N N N N N -25.171 -56.810 32.386 -10.495 4.086   -0.456 H60  A1CB7 167 
A1CB7 H61  H61  H 0 1 N N N N N N -27.507 -55.945 30.695 -9.557  6.727   -1.667 H61  A1CB7 168 
A1CB7 H62  H62  H 0 1 N N N N N N -27.761 -58.213 32.615 -12.080 6.039   -0.089 H62  A1CB7 169 
A1CB7 H63  H63  H 0 1 N N N N N N -27.837 -59.794 30.852 -13.260 6.487   -2.205 H63  A1CB7 170 
A1CB7 H64  H64  H 0 1 N N N N N N -25.616 -59.253 31.876 -12.551 4.171   -1.747 H64  A1CB7 171 
A1CB7 H65  H65  H 0 1 N N N N N N -24.579 -59.729 29.213 -13.648 4.748   -3.933 H65  A1CB7 172 
A1CB7 H66  H66  H 0 1 N N N N N N -26.151 -60.583 29.375 -12.032 4.918   -4.659 H66  A1CB7 173 
A1CB7 H67  H67  H 0 1 N N N N N N -24.532 -52.096 35.409 -5.098  3.207   3.168  H67  A1CB7 174 
A1CB7 H68  H68  H 0 1 N N N N N N -23.389 -51.836 34.048 -6.691  3.978   2.976  H68  A1CB7 175 
A1CB7 H69  H69  H 0 1 N N N N N N -25.102 -52.259 33.713 -6.579  2.223   3.252  H69  A1CB7 176 
A1CB7 H70  H70  H 0 1 N N N N N N -19.909 -56.885 35.284 -8.026  -1.730  -1.412 H70  A1CB7 177 
A1CB7 H71  H71  H 0 1 N N N N N N -19.769 -57.381 33.563 -6.872  -2.987  -0.899 H71  A1CB7 178 
A1CB7 H72  H72  H 0 1 N N N N N N -17.445 -57.985 33.906 -8.726  -4.560  -0.498 H72  A1CB7 179 
A1CB7 H73  H73  H 0 1 N N N N N N -17.963 -57.114 36.768 -10.509 -2.287  -1.493 H73  A1CB7 180 
A1CB7 H74  H74  H 0 1 N N N N N N -16.179 -56.307 34.442 -10.254 -3.558  1.272  H74  A1CB7 181 
A1CB7 H75  H75  H 0 1 N N N N N N -14.739 -56.055 36.302 -12.552 -2.875  0.754  H75  A1CB7 182 
A1CB7 H76  H76  H 0 1 N N N N N N -15.597 -53.918 34.715 -11.150 -0.741  2.425  H76  A1CB7 183 
A1CB7 H77  H77  H 0 1 N N N N N N -15.190 -52.311 37.178 -13.565 -0.337  1.863  H77  A1CB7 184 
A1CB7 H78  H78  H 0 1 N N N N N N -16.754 -53.193 37.141 -13.964 -1.910  2.593  H78  A1CB7 185 
A1CB7 H79  H79  H 0 1 N N N N N N -15.544 -61.109 38.236 -13.017 -5.485  -3.681 H79  A1CB7 186 
A1CB7 H80  H80  H 0 1 N N N N N N -14.829 -60.777 36.622 -12.352 -6.440  -2.335 H80  A1CB7 187 
A1CB7 H81  H81  H 0 1 N N N N N N -14.418 -59.726 38.019 -13.670 -5.281  -2.038 H81  A1CB7 188 
A1CB7 H82  H82  H 0 1 N N N N N N -17.461 -42.991 38.251 4.701   -2.012  2.044  H82  A1CB7 189 
A1CB7 H83  H83  H 0 1 N N N N N N -18.449 -40.329 39.633 7.316   -2.492  3.653  H83  A1CB7 190 
A1CB7 H84  H84  H 0 1 N N N N N N -16.926 -41.072 37.047 6.455   -2.522  0.743  H84  A1CB7 191 
A1CB7 H85  H85  H 0 1 N N N N N N -16.881 -38.442 38.660 9.060   -2.160  0.838  H85  A1CB7 192 
A1CB7 H86  H86  H 0 1 N N N N N N -18.099 -38.402 37.339 9.050   -3.089  2.356  H86  A1CB7 193 
A1CB7 H87  H87  H 0 1 N N N N N N -15.963 -37.396 36.514 8.172   -5.065  1.142  H87  A1CB7 194 
A1CB7 H88  H88  H 0 1 N N N N N N -16.249 -38.951 35.662 8.182   -4.136  -0.377 H88  A1CB7 195 
A1CB7 H89  H89  H 0 1 N N N N N N -14.436 -40.033 36.728 10.633  -3.822  -0.167 H89  A1CB7 196 
A1CB7 H90  H90  H 0 1 N N N N N N -14.576 -39.036 38.216 10.622  -4.750  1.352  H90  A1CB7 197 
A1CB7 H91  H91  H 0 1 N N N N N N -13.017 -38.490 35.659 9.745   -6.726  0.138  H91  A1CB7 198 
A1CB7 H92  H92  H 0 1 N N N N N N -12.607 -38.076 37.359 9.755   -5.797  -1.381 H92  A1CB7 199 
A1CB7 H93  H93  H 0 1 N N N N N N -13.536 -36.265 35.395 12.206  -5.483  -1.172 H93  A1CB7 200 
A1CB7 H94  H94  H 0 1 N N N N N N -15.012 -36.616 36.357 12.195  -6.411  0.347  H94  A1CB7 201 
A1CB7 H95  H95  H 0 1 N N N N N N -13.622 -34.589 37.165 11.317  -8.387  -0.867 H95  A1CB7 202 
A1CB7 H96  H96  H 0 1 N N N N N N -13.969 -35.829 38.418 11.328  -7.458  -2.386 H96  A1CB7 203 
A1CB7 H97  H97  H 0 1 N N N N N N -11.656 -36.829 37.907 13.778  -7.144  -2.176 H97  A1CB7 204 
A1CB7 H98  H98  H 0 1 N N N N N N -11.647 -35.213 38.690 13.768  -8.072  -0.658 H98  A1CB7 205 
A1CB7 H99  H99  H 0 1 N N N N N N -11.671 -35.024 35.718 12.890  -10.048 -1.872 H99  A1CB7 206 
A1CB7 H100 H100 H 0 0 N N N N N N -10.249 -35.937 36.330 12.901  -9.120  -3.390 H100 A1CB7 207 
A1CB7 H101 H101 H 0 0 N N N N N N -9.912  -33.395 36.063 15.351  -8.805  -3.181 H101 A1CB7 208 
A1CB7 H102 H102 H 0 0 N N N N N N -11.072 -33.181 37.418 15.341  -9.733  -1.662 H102 A1CB7 209 
A1CB7 H103 H103 H 0 0 N N N N N N -9.537  -34.717 38.806 14.463  -11.709 -2.876 H103 A1CB7 210 
A1CB7 H104 H104 H 0 0 N N N N N N -8.334  -34.564 37.481 14.474  -10.781 -4.395 H104 A1CB7 211 
A1CB7 H105 H105 H 0 0 N N N N N N -8.258  -32.925 39.579 16.924  -10.466 -4.186 H105 A1CB7 212 
A1CB7 H106 H106 H 0 0 N N N N N N -9.551  -32.058 38.684 16.913  -11.395 -2.667 H106 A1CB7 213 
A1CB7 H107 H107 H 0 0 N N N N N N -7.855  -30.993 37.638 16.036  -13.370 -3.881 H107 A1CB7 214 
A1CB7 H108 H108 H 0 0 N N N N N N -7.675  -32.514 36.701 16.046  -12.442 -5.400 H108 A1CB7 215 
A1CB7 H109 H109 H 0 0 N N N N N N -5.496  -31.751 37.602 18.497  -12.127 -5.190 H109 A1CB7 216 
A1CB7 H110 H110 H 0 0 N N N N N N -6.164  -31.797 39.268 18.486  -13.056 -3.672 H110 A1CB7 217 
A1CB7 H111 H111 H 0 0 N N N N N N -5.984  -33.318 38.331 18.074  -13.856 -5.207 H111 A1CB7 218 
A1CB7 H112 H112 H 0 0 N N N N N N -20.997 -41.851 37.371 5.203   0.856   2.241  H112 A1CB7 219 
A1CB7 H113 H113 H 0 0 N N N N N N -23.243 -55.655 33.369 -8.032  2.684   1.030  H113 A1CB7 220 
A1CB7 H114 H114 H 0 0 N N N N N N -15.305 -58.075 35.856 -11.620 -4.744  -0.372 H114 A1CB7 221 
A1CB7 H115 H115 H 0 0 N N N N N N -16.733 -49.951 37.677 -0.895  -2.510  6.495  H115 A1CB7 222 
A1CB7 H116 H116 H 0 0 N N N N N N -20.606 -48.750 30.522 -1.773  -0.451  -3.281 H116 A1CB7 223 
A1CB7 H117 H117 H 0 0 N N N N N N -19.786 -54.760 26.947 -7.748  -0.914  -5.813 H117 A1CB7 224 
A1CB7 H118 H118 H 0 0 N N N N N N -24.963 -54.363 28.933 -7.253  3.185   -4.574 H118 A1CB7 225 
A1CB7 H119 H119 H 0 0 N N N N N N -24.362 -61.850 30.092 -12.912 2.717   -4.952 H119 A1CB7 226 
A1CB7 H120 H120 H 0 0 N N N N N N -28.525 -58.285 29.217 -11.628 7.953   -3.152 H120 A1CB7 227 
A1CB7 H121 H121 H 0 0 N N N N N N -29.539 -56.919 31.908 -11.258 8.266   0.192  H121 A1CB7 228 
A1CB7 H122 H122 H 0 0 N N N N N N -28.327 -55.736 32.844 -8.567  6.146   0.430  H122 A1CB7 229 
A1CB7 H123 H123 H 0 0 N N N N N N -16.830 -51.180 35.993 -14.169 -0.123  4.164  H123 A1CB7 230 
A1CB7 H124 H124 H 0 0 N N N N N N -13.625 -52.949 35.476 -12.100 -3.376  3.190  H124 A1CB7 231 
A1CB7 H125 H125 H 0 0 N N N N N N -15.530 -54.928 38.173 -11.400 -0.312  0.026  H125 A1CB7 232 
A1CB7 H126 H126 H 0 0 N N N N N N -18.297 -59.392 35.982 -7.912  -4.365  -2.737 H126 A1CB7 233 
A1CB7 H127 H127 H 0 0 N N N N N N -16.679 -55.402 31.623 -8.289  -5.228  2.017  H127 A1CB7 234 
A1CB7 H128 H128 H 0 0 N N N N N N -19.524 -52.264 36.926 -4.687  -1.129  3.834  H128 A1CB7 235 
A1CB7 H129 H129 H 0 0 N N N N N N -22.872 -47.743 34.227 -0.773  0.836   -0.489 H129 A1CB7 236 
A1CB7 H130 H130 H 0 0 N N N N N N -22.775 -45.175 36.222 2.534   0.864   0.456  H130 A1CB7 237 
A1CB7 H131 H131 H 0 0 N N N N N N -17.090 -42.660 40.526 3.648   -2.882  4.003  H131 A1CB7 238 
# 
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 
A1CB7 O49 C48  SING N N 1   
A1CB7 C48 C46  SING N N 2   
A1CB7 O50 C45  SING N N 3   
A1CB7 O60 C55  SING N N 4   
A1CB7 C46 C45  SING N N 5   
A1CB7 C46 O47  SING N N 6   
A1CB7 C45 C44  SING N N 7   
A1CB7 C58 O59  SING N N 8   
A1CB7 C58 C56  SING N N 9   
A1CB7 O47 C42  SING N N 10  
A1CB7 O57 C56  SING N N 11  
A1CB7 O57 C52  SING N N 12  
A1CB7 C55 C56  SING N N 13  
A1CB7 C55 C54  SING N N 14  
A1CB7 O51 C44  SING N N 15  
A1CB7 O51 C52  SING N N 16  
A1CB7 C44 C43  SING N N 17  
A1CB7 C39 O40  SING N N 18  
A1CB7 C39 C37  SING N N 19  
A1CB7 O61 C54  SING N N 20  
A1CB7 C52 C53  SING N N 21  
A1CB7 C53 C54  SING N N 22  
A1CB7 C53 O62  SING N N 23  
A1CB7 C11 C12  SING N N 24  
A1CB7 C11 C10  SING N N 25  
A1CB7 C42 C43  SING N N 26  
A1CB7 C42 O41  SING N N 27  
A1CB7 O87 C85  DOUB N N 28  
A1CB7 C12 C13  SING N N 29  
A1CB7 C43 N63  SING N N 30  
A1CB7 C09 C10  SING N N 31  
A1CB7 C09 C08  SING N N 32  
A1CB7 C37 C36  SING N N 33  
A1CB7 C37 O38  SING N N 34  
A1CB7 O86 C85  SING N N 35  
A1CB7 O41 C36  SING N N 36  
A1CB7 C36 C35  SING N N 37  
A1CB7 C85 C68  SING N N 38  
A1CB7 C13 C14  SING N N 39  
A1CB7 N63 C64  SING N N 40  
A1CB7 C14 C15  SING N N 41  
A1CB7 C07 C08  SING N N 42  
A1CB7 C07 C06  SING N N 43  
A1CB7 O38 C33  SING N N 44  
A1CB7 C35 O67  SING N N 45  
A1CB7 C35 C34  SING N N 46  
A1CB7 C68 O67  SING N N 47  
A1CB7 C68 C69  SING N N 48  
A1CB7 C68 O73  SING N N 49  
A1CB7 C06 C05  SING N N 50  
A1CB7 C16 C15  SING N N 51  
A1CB7 C16 C17  SING N N 52  
A1CB7 O89 C26  SING N N 53  
A1CB7 C66 C64  SING N N 54  
A1CB7 C64 O65  DOUB N N 55  
A1CB7 C69 C70  SING N N 56  
A1CB7 C05 C04  SING N N 57  
A1CB7 C04 C03  SING N N 58  
A1CB7 C70 O84  SING N N 59  
A1CB7 C70 C71  SING N N 60  
A1CB7 C33 C34  SING N N 61  
A1CB7 C33 O32  SING N N 62  
A1CB7 O73 C72  SING N N 63  
A1CB7 O19 C18  DOUB N N 64  
A1CB7 C34 O88  SING N N 65  
A1CB7 C72 C71  SING N N 66  
A1CB7 C72 C74  SING N N 67  
A1CB7 O77 C76  SING N N 68  
A1CB7 C17 C18  SING N N 69  
A1CB7 C26 C27  SING N N 70  
A1CB7 C26 C25  SING N N 71  
A1CB7 C75 O78  SING N N 72  
A1CB7 C75 C74  SING N N 73  
A1CB7 C75 C76  SING N N 74  
A1CB7 C27 O32  SING N N 75  
A1CB7 C27 C28  SING N N 76  
A1CB7 C71 N80  SING N N 77  
A1CB7 C18 N20  SING N N 78  
A1CB7 O90 C25  SING N N 79  
A1CB7 C25 C24  SING N N 80  
A1CB7 C03 C02  SING N N 81  
A1CB7 N80 C81  SING N N 82  
A1CB7 C74 O79  SING N N 83  
A1CB7 C02 C01  SING N N 84  
A1CB7 C98 C97  SING N N 85  
A1CB7 C98 C99  SING N N 86  
A1CB7 CA1 CA2  SING N N 87  
A1CB7 CA1 CA0  SING N N 88  
A1CB7 C97 C96  SING N N 89  
A1CB7 C95 C96  SING N N 90  
A1CB7 C95 C94  SING N N 91  
A1CB7 C30 C28  SING N N 92  
A1CB7 C30 O31  SING N N 93  
A1CB7 CA2 CA3  SING N N 94  
A1CB7 C28 O29  SING N N 95  
A1CB7 C81 C83  SING N N 96  
A1CB7 C81 O82  DOUB N N 97  
A1CB7 N20 C21  SING N N 98  
A1CB7 O29 C24  SING N N 99  
A1CB7 C24 O23  SING N N 100 
A1CB7 C99 CA0  SING N N 101 
A1CB7 O23 C22  SING N N 102 
A1CB7 C94 C93  SING N N 103 
A1CB7 CA5 CA6  SING N N 104 
A1CB7 CA5 CA4  SING N N 105 
A1CB7 C93 C92  DOUB N E 106 
A1CB7 CA3 CA4  SING N N 107 
A1CB7 C22 C21  SING N N 108 
A1CB7 C21 C91  SING N N 109 
A1CB7 C92 C91  SING N N 110 
A1CB7 C91 OA7  SING N N 111 
A1CB7 C01 H1   SING N N 112 
A1CB7 C01 H2   SING N N 113 
A1CB7 C01 H3   SING N N 114 
A1CB7 C02 H4   SING N N 115 
A1CB7 C02 H5   SING N N 116 
A1CB7 C03 H6   SING N N 117 
A1CB7 C03 H7   SING N N 118 
A1CB7 C04 H8   SING N N 119 
A1CB7 C04 H9   SING N N 120 
A1CB7 C05 H10  SING N N 121 
A1CB7 C05 H11  SING N N 122 
A1CB7 C06 H12  SING N N 123 
A1CB7 C06 H13  SING N N 124 
A1CB7 C07 H14  SING N N 125 
A1CB7 C07 H15  SING N N 126 
A1CB7 C08 H16  SING N N 127 
A1CB7 C08 H17  SING N N 128 
A1CB7 C09 H18  SING N N 129 
A1CB7 C09 H19  SING N N 130 
A1CB7 C10 H20  SING N N 131 
A1CB7 C10 H21  SING N N 132 
A1CB7 C11 H22  SING N N 133 
A1CB7 C11 H23  SING N N 134 
A1CB7 C12 H24  SING N N 135 
A1CB7 C12 H25  SING N N 136 
A1CB7 C13 H26  SING N N 137 
A1CB7 C13 H27  SING N N 138 
A1CB7 C14 H28  SING N N 139 
A1CB7 C14 H29  SING N N 140 
A1CB7 C15 H30  SING N N 141 
A1CB7 C15 H31  SING N N 142 
A1CB7 C16 H32  SING N N 143 
A1CB7 C16 H33  SING N N 144 
A1CB7 C17 H34  SING N N 145 
A1CB7 C17 H35  SING N N 146 
A1CB7 C21 H36  SING N N 147 
A1CB7 C22 H37  SING N N 148 
A1CB7 C22 H38  SING N N 149 
A1CB7 C24 H39  SING N N 150 
A1CB7 C25 H40  SING N N 151 
A1CB7 C26 H41  SING N N 152 
A1CB7 C27 H42  SING N N 153 
A1CB7 C28 H43  SING N N 154 
A1CB7 C30 H44  SING N N 155 
A1CB7 C30 H45  SING N N 156 
A1CB7 C33 H46  SING N N 157 
A1CB7 C34 H47  SING N N 158 
A1CB7 C35 H48  SING N N 159 
A1CB7 C36 H49  SING N N 160 
A1CB7 C37 H50  SING N N 161 
A1CB7 C39 H51  SING N N 162 
A1CB7 C39 H52  SING N N 163 
A1CB7 C42 H53  SING N N 164 
A1CB7 C43 H54  SING N N 165 
A1CB7 C44 H55  SING N N 166 
A1CB7 C45 H56  SING N N 167 
A1CB7 C46 H57  SING N N 168 
A1CB7 C48 H58  SING N N 169 
A1CB7 C48 H59  SING N N 170 
A1CB7 C52 H60  SING N N 171 
A1CB7 C53 H61  SING N N 172 
A1CB7 C54 H62  SING N N 173 
A1CB7 C55 H63  SING N N 174 
A1CB7 C56 H64  SING N N 175 
A1CB7 C58 H65  SING N N 176 
A1CB7 C58 H66  SING N N 177 
A1CB7 C66 H67  SING N N 178 
A1CB7 C66 H68  SING N N 179 
A1CB7 C66 H69  SING N N 180 
A1CB7 C69 H70  SING N N 181 
A1CB7 C69 H71  SING N N 182 
A1CB7 C70 H72  SING N N 183 
A1CB7 C71 H73  SING N N 184 
A1CB7 C72 H74  SING N N 185 
A1CB7 C74 H75  SING N N 186 
A1CB7 C75 H76  SING N N 187 
A1CB7 C76 H77  SING N N 188 
A1CB7 C76 H78  SING N N 189 
A1CB7 C83 H79  SING N N 190 
A1CB7 C83 H80  SING N N 191 
A1CB7 C83 H81  SING N N 192 
A1CB7 C91 H82  SING N N 193 
A1CB7 C92 H83  SING N N 194 
A1CB7 C93 H84  SING N N 195 
A1CB7 C94 H85  SING N N 196 
A1CB7 C94 H86  SING N N 197 
A1CB7 C95 H87  SING N N 198 
A1CB7 C95 H88  SING N N 199 
A1CB7 C96 H89  SING N N 200 
A1CB7 C96 H90  SING N N 201 
A1CB7 C97 H91  SING N N 202 
A1CB7 C97 H92  SING N N 203 
A1CB7 C98 H93  SING N N 204 
A1CB7 C98 H94  SING N N 205 
A1CB7 C99 H95  SING N N 206 
A1CB7 C99 H96  SING N N 207 
A1CB7 CA0 H97  SING N N 208 
A1CB7 CA0 H98  SING N N 209 
A1CB7 CA1 H99  SING N N 210 
A1CB7 CA1 H100 SING N N 211 
A1CB7 CA2 H101 SING N N 212 
A1CB7 CA2 H102 SING N N 213 
A1CB7 CA3 H103 SING N N 214 
A1CB7 CA3 H104 SING N N 215 
A1CB7 CA4 H105 SING N N 216 
A1CB7 CA4 H106 SING N N 217 
A1CB7 CA5 H107 SING N N 218 
A1CB7 CA5 H108 SING N N 219 
A1CB7 CA6 H109 SING N N 220 
A1CB7 CA6 H110 SING N N 221 
A1CB7 CA6 H111 SING N N 222 
A1CB7 N20 H112 SING N N 223 
A1CB7 N63 H113 SING N N 224 
A1CB7 N80 H114 SING N N 225 
A1CB7 O31 H115 SING N N 226 
A1CB7 O40 H116 SING N N 227 
A1CB7 O49 H117 SING N N 228 
A1CB7 O50 H118 SING N N 229 
A1CB7 O59 H119 SING N N 230 
A1CB7 O60 H120 SING N N 231 
A1CB7 O61 H121 SING N N 232 
A1CB7 O62 H122 SING N N 233 
A1CB7 O77 H123 SING N N 234 
A1CB7 O78 H124 SING N N 235 
A1CB7 O79 H125 SING N N 236 
A1CB7 O84 H126 SING N N 237 
A1CB7 O86 H127 SING N N 238 
A1CB7 O88 H128 SING N N 239 
A1CB7 O89 H129 SING N N 240 
A1CB7 O90 H130 SING N N 241 
A1CB7 OA7 H131 SING N N 242 
# 
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 
A1CB7 SMILES           ACDLabs              14.52   "CC(=O)NC1C(OC2OC(CO)C(O)C(O)C2O)C(O)C(CO)OC1OC1C(OC2(CC(O)C(NC(C)=O)C(O2)C(O)C(O)CO)C(=O)O)C(O)C(OC2C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCCCCCC)C(O)\C=C\CCCCCCCCCCCCC)OC2CO)OC1CO"                                                                                                                                                                                                                                                                                                                                                                                                                          
A1CB7 InChI            InChI                1.06    "InChI=1S/C73H131N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-61(94)59(92)63(50(39-80)101-69)103-71-62(95)67(107-73(72(96)97)35-46(85)53(74-42(3)82)66(106-73)55(88)47(86)36-77)64(51(40-81)102-71)104-68-54(75-43(4)83)65(57(90)49(38-79)99-68)105-70-60(93)58(91)56(89)48(37-78)100-70/h31,33,44-51,53-71,77-81,84-86,88-95H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/b33-31+/t44-,45+,46-,47+,48+,49+,50+,51+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64-,65+,66+,67+,68-,69+,70-,71-,73-/m0/s1" 
A1CB7 InChIKey         InChI                1.06    QPJBWNIQKHGLAU-IQZHVAEDSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                             
A1CB7 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]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[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"                                                                                                                                                                                                                                                                                                  
A1CB7 SMILES           CACTVS               3.385   "CCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[CH]3NC(C)=O)[CH](O[C]5(C[CH](O)[CH](NC(C)=O)[CH](O5)[CH](O)[CH](O)CO)C(O)=O)[CH]2O)[CH](O)[CH]1O)[CH](O)C=CCCCCCCCCCCCCC"                                                                                                                                                                                                                                                                                                                                         
A1CB7 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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O"                                                                                                                                                                                                                                                                                       
A1CB7 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)OC5(CC(C(C(O5)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 
A1CB7 "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->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside"                                                                                                                                                                                                                                                                  
A1CB7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S},4~{S},5~{R},6~{R})-5-acetamido-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-3-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-acetamido-6-(hydroxymethyl)-4-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-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-5-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 
A1CB7 "Create component"   2025-05-09 RCSB 
A1CB7 "Initial release"    2025-11-19 RCSB 
A1CB7 "Other modification" 2025-12-01 RCSB 
# 
