data_A1BNI
# 
_chem_comp.id                                    A1BNI 
_chem_comp.name                                  "methyl (2S)-2-({(2S)-2-[(2R,3S)-3-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4-{[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-7-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-2-methoxyacetyl}amino)-3-(5-methyl-1H-indol-3-yl)propanoate (non-preferred name)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C62 H84 N2 O24" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-02 
_chem_comp.pdbx_modified_date                    2025-04-25 
_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                        1241.329 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_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        9MOZ 
_chem_comp.pdbx_subcomponent_list                "A1BNA A1BNB DDA DDL MDA DDA DDA" 
_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 
_chem_comp_atom.pdbx_residue_numbering 
_chem_comp_atom.pdbx_polymer_type 
_chem_comp_atom.pdbx_component_id 
A1BNI O4  O1  O 0 1 N N N N N N 13.215 14.822 14.248 3.066   -1.004  -0.090 O4     A1BNA 1   1 polymer 1 
A1BNI O3  O2  O 0 1 N N N N N N 15.658 15.366 12.948 0.742   -4.106  -1.697 O3     A1BNA 2   1 polymer 1 
A1BNI O2  O3  O 0 1 N N N N N N 17.952 16.326 13.724 -0.329  -5.678  0.085  O2     A1BNA 3   1 polymer 1 
A1BNI C1  C7  C 0 1 N N S N N N 15.611 16.388 13.951 1.556   -4.416  -0.564 C1     A1BNA 4   1 polymer 1 
A1BNI C2  C10 C 0 1 N N N N N N 16.979 17.017 13.969 0.798   -5.328  0.365  C2     A1BNA 5   1 polymer 1 
A1BNI C17 C12 C 0 1 Y N N N N N 15.737 15.156 17.691 -0.056  -1.888  -0.739 C17    A1BNA 6   1 polymer 1 
A1BNI C18 C13 C 0 1 Y N N N N N 16.487 15.433 18.837 -1.386  -1.613  -0.674 C18    A1BNA 7   1 polymer 1 
A1BNI C19 C14 C 0 1 Y N N N N N 14.562 14.408 17.789 0.641   -1.728  -1.954 C19    A1BNA 8   1 polymer 1 
A1BNI C   C15 C 0 1 N N R N N N 15.126 15.848 15.319 1.919   -3.125  0.172  C      A1BNA 9   1 polymer 1 
A1BNI C16 C16 C 0 1 N N N N N N 16.245 15.673 16.354 0.645   -2.356  0.509  C16    A1BNA 10  1 polymer 1 
A1BNI C15 C17 C 0 1 N N N N N N 15.492 15.864 11.615 1.171   -4.729  -2.909 C15    A1BNA 11  1 polymer 1 
A1BNI C21 C22 C 0 1 N N S N N N 14.293 14.562 15.171 2.814   -2.259  -0.724 C21    A1BNA 12  1 polymer 1 
A1BNI C20 C42 C 0 1 N N N N N N 13.767 14.142 16.530 2.074   -2.038  -2.026 C20    A1BNA 13  1 polymer 1 
A1BNI O14 O15 O 0 1 N N N N N N 12.664 13.623 16.609 2.646   -2.115  -3.094 O14    A1BNA 14  1 polymer 1 
A1BNI C43 C43 C 0 1 Y N N N N N 16.073 14.978 20.090 -2.083  -1.161  -1.811 C43    A1BNA 15  1 polymer 1 
A1BNI C42 C44 C 0 1 Y N N N N N 14.896 14.234 20.204 -1.394  -0.990  -3.038 C42    A1BNA 16  1 polymer 1 
A1BNI C41 C45 C 0 1 Y N N N N N 14.143 13.955 19.052 -0.020  -1.278  -3.102 C41    A1BNA 17  1 polymer 1 
A1BNI O15 O16 O 0 1 N N N N N N 12.997 13.221 19.191 0.657   -1.123  -4.264 O15    A1BNA 18  1 polymer 1 
A1BNI C44 C46 C 0 1 Y N N N N N 16.834 15.268 21.227 -3.454  -0.875  -1.746 C44    A1BNA 19  1 polymer 1 
A1BNI C45 C47 C 0 1 Y N N N N N 16.425 14.822 22.490 -4.118  -0.431  -2.871 C45    A1BNA 20  1 polymer 1 
A1BNI C58 C48 C 0 1 Y N N N N N 15.257 14.073 22.603 -3.441  -0.263  -4.080 C58    A1BNA 21  1 polymer 1 
A1BNI C59 C49 C 0 1 N N N N N N 14.821 13.588 23.968 -4.191  0.223   -5.293 C59    A1BNA 22  1 polymer 1 
A1BNI C60 C50 C 0 1 Y N N N N N 14.498 13.782 21.470 -2.095  -0.535  -4.174 C60    A1BNA 23  1 polymer 1 
A1BNI O23 O17 O 0 1 N N N N N N 13.355 13.056 21.613 -1.446  -0.368  -5.354 O23    A1BNA 24  1 polymer 1 
A1BNI O16 O18 O 0 1 N N N N N N 17.162 15.092 23.627 -5.446  -0.156  -2.801 O16    A1BNA 25  1 polymer 1 
A1BNI C11 C1  C 0 1 Y N N N N N 20.267 17.432 19.353 5.883   -8.028  0.004  CH2    A1BNB 26  2 polymer 1 
A1BNI C6  C2  C 0 1 Y N N N N N 20.706 16.553 14.906 2.130   -9.656  2.068  CD1    A1BNB 27  2 polymer 1 
A1BNI C8  C3  C 0 1 Y N N N N N 20.031 17.812 16.609 3.628   -8.033  1.604  CD2    A1BNB 28  2 polymer 1 
A1BNI C3  C4  C 0 1 N N S N N N 18.115 19.272 14.318 0.634   -6.642  2.411  CA     A1BNB 29  2 polymer 1 
A1BNI C10 C5  C 0 1 Y N N N N N 19.635 18.574 18.862 5.514   -6.880  0.694  CZ3    A1BNB 30  2 polymer 1 
A1BNI C4  C6  C 0 1 N N N N N N 19.527 18.686 14.152 1.624   -7.457  3.245  CB     A1BNB 31  2 polymer 1 
A1BNI C7  C8  C 0 1 Y N N N N N 20.662 16.673 17.100 3.996   -9.196  0.904  CE2    A1BNB 32  2 polymer 1 
A1BNI C9  C9  C 0 1 Y N N N N N 19.513 18.768 17.484 4.401   -6.875  1.486  CE3    A1BNB 33  2 polymer 1 
A1BNI N1  N1  N 0 1 Y N N N N N 21.060 15.928 16.049 3.065   -10.164 1.207  NE1    A1BNB 34  2 polymer 1 
A1BNI C5  C11 C 0 1 Y N N N N N 20.046 17.734 15.216 2.409   -8.372  2.341  CG     A1BNB 35  2 polymer 1 
A1BNI O1  O4  O 0 1 N N N N N N 17.726 21.431 13.403 -0.238  -4.613  3.232  OXT    A1BNB 36  2 polymer 1 
A1BNI O   O8  O 0 1 N N N N N N 17.998 19.774 11.803 -1.005  -6.421  4.243  O      A1BNB 37  2 polymer 1 
A1BNI C14 C18 C 0 1 N N N N N N 18.797 20.440 10.824 -1.816  -5.565  5.090  C14    A1BNB 38  2 polymer 1 
A1BNI N   N2  N 0 1 N N N N N N 16.999 18.323 14.240 1.372   -5.755  1.507  N      A1BNB 39  2 polymer 1 
A1BNI C13 C19 C 0 1 N N N N N N 17.935 20.246 13.184 -0.235  -5.817  3.325  C      A1BNB 40  2 polymer 1 
A1BNI C12 C20 C 0 1 Y N N N N N 20.782 16.483 18.474 5.133   -9.179  0.102  CZ2    A1BNB 41  2 polymer 1 
A1BNI C61 C21 C 0 1 N N N N N N 19.081 19.594 19.824 6.347   -5.631  0.567  CM1    A1BNB 42  2 polymer 1 
A1BNI C22 C23 C 0 1 N N S N N N 12.701 13.694 13.520 4.328   -0.425  -0.429 C1     DDA   43  3 polymer 1 
A1BNI C23 C24 C 0 1 N N N N N N 11.229 13.929 13.141 4.438   0.965   0.204  C2     DDA   44  3 polymer 1 
A1BNI C24 C25 C 0 1 N N R N N N 10.668 12.890 12.156 5.816   1.554   -0.114 C3     DDA   45  3 polymer 1 
A1BNI C25 C39 C 0 1 N N R N N N 11.659 12.675 11.013 6.898   0.596   0.394  C4     DDA   46  3 polymer 1 
A1BNI C26 C40 C 0 1 N N R N N N 13.045 12.364 11.580 6.693   -0.779  -0.245 C5     DDA   47  3 polymer 1 
A1BNI C27 C41 C 0 1 N N N N N N 14.085 12.051 10.507 7.733   -1.758  0.303  C6     DDA   48  3 polymer 1 
A1BNI O5  O6  O 0 1 N N N N N N 13.485 13.494 12.340 5.381   -1.256  0.063  O5     DDA   49  3 polymer 1 
A1BNI O7  O7  O 0 1 N N N N N N 9.394  13.333 11.642 5.955   2.821   0.532  O3     DDA   50  3 polymer 1 
A1BNI O6  O5  O 0 1 N N N N N N 11.207 11.626 10.147 8.187   1.100   0.040  O4     DDA   51  3 polymer 1 
A1BNI C28 C26 C 0 1 N N S N N N 8.388  12.319 11.463 5.516   3.928   -0.258 C1     DDL   52  4 polymer 1 
A1BNI C29 C27 C 0 1 N N N N N N 6.995  12.929 11.284 5.594   5.211   0.573  C2     DDL   53  4 polymer 1 
A1BNI C30 C28 C 0 1 N N R N N N 5.926  11.855 11.032 5.179   6.400   -0.299 C3     DDL   54  4 polymer 1 
A1BNI C31 C36 C 0 1 N N S N N N 6.377  10.874 9.953  6.083   6.453   -1.535 C4     DDL   55  4 polymer 1 
A1BNI C32 C37 C 0 1 N N R N N N 7.798  10.393 10.216 5.986   5.121   -2.285 C5     DDL   56  4 polymer 1 
A1BNI C33 C38 C 0 1 N N N N N N 8.284  9.424  9.140  6.932   5.143   -3.488 C6     DDL   57  4 polymer 1 
A1BNI O8  O14 O 0 1 N N N N N N 8.664  11.530 10.301 6.355   4.055   -1.408 O5     DDL   58  4 polymer 1 
A1BNI O10 O9  O 0 1 N N N N N N 4.692  12.446 10.607 5.317   7.611   0.447  O3     DDL   59  4 polymer 1 
A1BNI O9  O13 O 0 1 N N N N N N 6.314  11.522 8.678  7.435   6.675   -1.129 O4     DDL   60  4 polymer 1 
A1BNI C34 C29 C 0 1 N N S N N N 3.757  12.731 11.654 4.143   7.984   1.172  C1     MDA   61  5 polymer 1 
A1BNI C35 C30 C 0 1 N N N N N N 2.761  13.775 11.141 4.441   9.219   2.026  C2     MDA   62  5 polymer 1 
A1BNI C36 C31 C 0 1 N N S N N N 1.551  13.974 12.060 3.162   9.648   2.753  C3     MDA   63  5 polymer 1 
A1BNI C37 C33 C 0 1 N N R N N N 0.978  12.613 12.442 2.063   9.908   1.719  C4     MDA   64  5 polymer 1 
A1BNI C38 C34 C 0 1 N N R N N N 2.079  11.735 13.034 1.857   8.647   0.876  C5     MDA   65  5 polymer 1 
A1BNI C39 C35 C 0 1 N N N N N N 1.535  10.395 13.519 0.802   8.918   -0.199 C6     MDA   66  5 polymer 1 
A1BNI C40 C32 C 0 1 N N N N N N 0.499  14.847 11.378 3.431   10.927  3.548  "C3'"  MDA   67  5 polymer 1 
A1BNI O12 O12 O 0 1 N N N N N N 3.085  11.528 12.037 3.091   8.285   0.252  O5     MDA   68  5 polymer 1 
A1BNI O11 O10 O 0 1 N N N N N N 1.977  14.640 13.253 2.747   8.609   3.642  O3     MDA   69  5 polymer 1 
A1BNI O13 O11 O 0 1 N N N N N N -0.100 12.768 13.376 0.845   10.239  2.389  O4     MDA   70  5 polymer 1 
A1BNI C46 C51 C 0 1 N N S N N N 17.856 16.328 23.846 -6.083  -0.349  -1.536 C1     DDA   71  6 polymer 1 
A1BNI C47 C52 C 0 1 N N N N N N 17.805 16.699 25.327 -7.535  0.126   -1.619 C2     DDA   72  6 polymer 1 
A1BNI C48 C53 C 0 1 N N R N N N 18.619 17.956 25.630 -8.228  -0.139  -0.278 C3     DDA   73  6 polymer 1 
A1BNI C49 C54 C 0 1 N N R N N N 20.006 17.885 25.012 -8.123  -1.631  0.052  C4     DDA   74  6 polymer 1 
A1BNI C50 C55 C 0 1 N N R N N N 19.981 17.385 23.571 -6.647  -2.039  0.069  C5     DDA   75  6 polymer 1 
A1BNI C51 C56 C 0 1 N N N N N N 21.409 17.129 23.104 -6.536  -3.540  0.340  C6     DDA   76  6 polymer 1 
A1BNI O17 O20 O 0 1 N N N N N N 19.223 16.178 23.456 -6.056  -1.737  -1.196 O5     DDA   77  6 polymer 1 
A1BNI O19 O21 O 0 1 N N N N N N 18.801 18.134 27.043 -9.604  0.235   -0.370 O3     DDA   78  6 polymer 1 
A1BNI O18 O19 O 0 1 N N N N N N 20.591 19.191 25.065 -8.702  -1.878  1.334  O4     DDA   79  6 polymer 1 
A1BNI C52 C57 C 0 1 N N S N N N 17.827 19.008 27.619 -9.863  1.594   -0.012 C1     DDA   80  7 polymer 1 
A1BNI C53 C58 C 0 1 N N N N N N 17.839 18.934 29.145 -11.338 1.917   -0.264 C2     DDA   81  7 polymer 1 
A1BNI C54 C59 C 0 1 N N R N N N 16.813 19.913 29.721 -11.620 3.356   0.178  C3     DDA   82  7 polymer 1 
A1BNI C55 C60 C 0 1 N N S N N N 16.960 21.307 29.115 -11.235 3.511   1.652  C4     DDA   83  7 polymer 1 
A1BNI C56 C61 C 0 1 N N R N N N 17.047 21.243 27.594 -9.764  3.126   1.830  C5     DDA   84  7 polymer 1 
A1BNI C57 C62 C 0 1 N N N N N N 17.307 22.613 26.982 -9.388  3.221   3.310  C6     DDA   85  7 polymer 1 
A1BNI O20 O24 O 0 1 N N N N N N 18.096 20.351 27.215 -9.564  1.788   1.372  O5     DDA   86  7 polymer 1 
A1BNI O22 O22 O 0 1 N N N N N N 16.962 20.024 31.141 -13.011 3.642   0.014  O3     DDA   87  7 polymer 1 
A1BNI O21 O23 O 0 1 N N N N N N 15.840 22.114 29.499 -11.426 4.868   2.056  O4     DDA   88  7 polymer 1 
A1BNI H6  H6  H 0 1 N N N N N N 14.893 17.159 13.633 2.468   -4.913  -0.897 H6     A1BNA 89  1 polymer 1 
A1BNI H10 H10 H 0 1 N N N N N N 17.398 16.006 18.752 -1.913  -1.744  0.259  H10    A1BNA 90  1 polymer 1 
A1BNI H11 H11 H 0 1 N N N N N N 14.446 16.611 15.725 2.451   -3.368  1.092  H11    A1BNA 91  1 polymer 1 
A1BNI H12 H12 H 0 1 N N N N N N 16.981 14.958 15.958 0.901   -1.491  1.121  H12    A1BNA 92  1 polymer 1 
A1BNI H13 H13 H 0 1 N N N N N N 16.730 16.647 16.515 -0.025  -3.005  1.073  H13    A1BNA 93  1 polymer 1 
A1BNI H14 H14 H 0 1 N N N N N N 15.539 15.028 10.902 1.071   -5.810  -2.817 H14    A1BNA 94  1 polymer 1 
A1BNI H15 H15 H 0 1 N N N N N N 14.516 16.364 11.529 0.555   -4.376  -3.737 H15    A1BNA 95  1 polymer 1 
A1BNI H16 H16 H 0 1 N N N N N N 16.293 16.583 11.390 2.214   -4.476  -3.099 H16    A1BNA 96  1 polymer 1 
A1BNI H25 H25 H 0 1 N N N N N N 14.941 13.766 14.777 3.756   -2.774  -0.914 H25    A1BNA 97  1 polymer 1 
A1BNI H58 H58 H 0 1 N N N N N N 12.561 13.151 18.350 0.669   -1.913  -4.821 H58    A1BNA 98  1 polymer 1 
A1BNI H59 H59 H 0 1 N N N N N N 17.745 15.841 21.130 -3.989  -1.002  -0.817 H59    A1BNA 99  1 polymer 1 
A1BNI H60 H60 H 0 1 N N N N N N 15.258 12.598 24.163 -4.157  1.312   -5.330 H60    A1BNA 100 1 polymer 1 
A1BNI H61 H61 H 0 1 N N N N N N 15.164 14.297 24.736 -3.730  -0.185  -6.193 H61    A1BNA 101 1 polymer 1 
A1BNI H62 H62 H 0 1 N N N N N N 13.724 13.516 23.998 -5.229  -0.105  -5.235 H62    A1BNA 102 1 polymer 1 
A1BNI H63 H63 H 0 1 N N N N N N 13.234 12.832 22.528 -1.443  -1.154  -5.916 H63    A1BNA 103 1 polymer 1 
A1BNI H1  H1  H 0 1 N N N N N N 20.357 17.283 20.419 6.766   -8.016  -0.618 HH2    A1BNB 104 2 polymer 1 
A1BNI H2  H2  H 0 1 N N N N N N 20.905 16.191 13.908 1.291   -10.207 2.467  HD1    A1BNB 105 2 polymer 1 
A1BNI H3  H3  H 0 1 N N N N N N 18.070 19.818 15.272 0.009   -7.317  1.826  HA     A1BNB 106 2 polymer 1 
A1BNI H4  H4  H 0 1 N N N N N N 19.543 18.144 13.195 2.307   -6.782  3.761  HB2    A1BNB 107 2 polymer 1 
A1BNI H5  H5  H 0 1 N N N N N N 20.227 19.533 14.105 1.078   -8.051  3.978  HB3    A1BNB 108 2 polymer 1 
A1BNI H7  H7  H 0 1 N N N N N N 19.022 19.650 17.099 4.119   -5.979  2.019  HE3    A1BNB 109 2 polymer 1 
A1BNI H8  H8  H 0 1 N N N N N N 21.540 15.053 16.107 3.073   -11.072 0.866  HE1    A1BNB 110 2 polymer 1 
A1BNI H17 H17 H 0 1 N N N N N N 18.700 19.923 9.858  -1.169  -4.889  5.649  H17    A1BNB 111 2 polymer 1 
A1BNI H18 H18 H 0 1 N N N N N N 18.456 21.481 10.719 -2.500  -4.984  4.470  H18    A1BNB 112 2 polymer 1 
A1BNI H19 H19 H 0 1 N N N N N N 19.850 20.430 11.142 -2.389  -6.178  5.785  H19    A1BNB 113 2 polymer 1 
A1BNI H20 H20 H 0 1 N N N N N N 16.101 18.723 14.421 2.273   -5.475  1.731  H      A1BNB 114 2 polymer 1 
A1BNI H21 H21 H 0 1 N N N N N N 21.274 15.601 18.857 5.426   -10.064 -0.441 HZ2    A1BNB 115 2 polymer 1 
A1BNI H22 H22 H 0 1 N N N N N N 18.038 19.342 20.067 5.978   -5.032  -0.265 H50    A1BNB 116 2 polymer 1 
A1BNI H23 H23 H 0 1 N N N N N N 19.682 19.593 20.745 6.278   -5.054  1.489  H51    A1BNB 117 2 polymer 1 
A1BNI H24 H24 H 0 1 N N N N N N 19.119 20.592 19.362 7.386   -5.905  0.386  H52    A1BNB 118 2 polymer 1 
A1BNI H26 H26 H 0 1 N N N N N N 12.752 12.796 14.153 4.409   -0.338  -1.513 H1     DDA   119 3 polymer 1 
A1BNI H27 H27 H 0 1 N N N N N N 11.144 14.924 12.681 3.663   1.613   -0.204 H21    DDA   120 3 polymer 1 
A1BNI H28 H28 H 0 1 N N N N N N 10.625 13.897 14.060 4.316   0.885   1.284  H22    DDA   121 3 polymer 1 
A1BNI H29 H29 H 0 1 N N N N N N 10.540 11.938 12.691 5.919   1.681   -1.192 H3     DDA   122 3 polymer 1 
A1BNI H53 H53 H 0 1 N N N N N N 11.728 13.612 10.442 6.826   0.508   1.479  H4     DDA   123 3 polymer 1 
A1BNI H54 H54 H 0 1 N N N N N N 12.958 11.489 12.240 6.805   -0.698  -1.327 H5     DDA   124 3 polymer 1 
A1BNI H55 H55 H 0 1 N N N N N N 15.053 11.838 10.985 7.621   -1.839  1.384  H61    DDA   125 3 polymer 1 
A1BNI H56 H56 H 0 1 N N N N N N 13.761 11.174 9.928  7.587   -2.737  -0.152 H62    DDA   126 3 polymer 1 
A1BNI H57 H57 H 0 1 N N N N N N 14.190 12.916 9.835  8.733   -1.394  0.069  H63    DDA   127 3 polymer 1 
A1BNI H9  H9  H 0 1 N N N N N N 10.346 11.843 9.809  8.922   0.540   0.327  HO4    DDA   128 3 polymer 1 
A1BNI H30 H30 H 0 1 N N N N N N 8.365  11.669 12.350 4.487   3.762   -0.576 H1     DDL   129 4 polymer 1 
A1BNI H31 H31 H 0 1 N N N N N N 7.016  13.618 10.426 4.920   5.134   1.426  H2     DDL   130 4 polymer 1 
A1BNI H32 H32 H 0 1 N N N N N N 6.731  13.486 12.195 6.615   5.356   0.926  H22    DDL   131 4 polymer 1 
A1BNI H33 H33 H 0 1 N N N N N N 5.768  11.297 11.967 4.142   6.280   -0.611 H3     DDL   132 4 polymer 1 
A1BNI H47 H47 H 0 1 N N N N N N 5.703  10.005 9.965  5.759   7.263   -2.189 H4     DDL   133 4 polymer 1 
A1BNI H49 H49 H 0 1 N N N N N N 7.804  9.861  11.179 4.963   4.971   -2.629 H5     DDL   134 4 polymer 1 
A1BNI H50 H50 H 0 1 N N N N N N 9.311  9.104  9.371  7.955   5.293   -3.143 H61    DDL   135 4 polymer 1 
A1BNI H51 H51 H 0 1 N N N N N N 7.624  8.545  9.113  6.863   4.195   -4.021 H62    DDL   136 4 polymer 1 
A1BNI H52 H52 H 0 1 N N N N N N 8.267  9.925  8.161  6.651   5.957   -4.156 H63    DDL   137 4 polymer 1 
A1BNI H48 H48 H 0 1 N N N N N N 5.427  11.821 8.518  8.064   6.715   -1.862 HO4    DDL   138 4 polymer 1 
A1BNI H34 H34 H 0 1 N N N N N N 4.287  13.153 12.521 3.837   7.160   1.817  H1     MDA   139 5 polymer 1 
A1BNI H35 H35 H 0 1 N N N N N N 3.285  14.737 11.044 5.212   8.978   2.757  H2     MDA   140 5 polymer 1 
A1BNI H36 H36 H 0 1 N N N N N N 2.398  13.453 10.154 4.786   10.031  1.385  H22    MDA   141 5 polymer 1 
A1BNI H41 H41 H 0 1 N N N N N N 0.604  12.127 11.528 2.360   10.734  1.072  H4     MDA   142 5 polymer 1 
A1BNI H43 H43 H 0 1 N N N N N N 2.516  12.263 13.895 1.521   7.832   1.517  H5     MDA   143 5 polymer 1 
A1BNI H44 H44 H 0 1 N N N N N N 0.764  10.567 14.284 1.138   9.732   -0.840 H61    MDA   144 5 polymer 1 
A1BNI H45 H45 H 0 1 N N N N N N 1.095  9.849  12.671 0.656   8.019   -0.799 H62    MDA   145 5 polymer 1 
A1BNI H46 H46 H 0 1 N N N N N N 2.354  9.802  13.951 -0.139  9.194   0.277  H63    MDA   146 5 polymer 1 
A1BNI H38 H38 H 0 1 N N N N N N -0.361 14.979 12.051 3.744   11.719  2.867  "H3'1" MDA   147 5 polymer 1 
A1BNI H39 H39 H 0 1 N N N N N N 0.934  15.829 11.143 2.520   11.231  4.064  "H3'2" MDA   148 5 polymer 1 
A1BNI H40 H40 H 0 1 N N N N N N 0.166  14.361 10.449 4.219   10.743  4.278  "H3'3" MDA   149 5 polymer 1 
A1BNI H37 H37 H 0 1 N N N N N N 1.232  14.767 13.828 3.399   8.387   4.320  HO3    MDA   150 5 polymer 1 
A1BNI H42 H42 H 0 1 N N N N N N -0.447 11.914 13.605 0.104   10.417  1.794  HO4    MDA   151 5 polymer 1 
A1BNI H64 H64 H 0 1 N N N N N N 17.384 17.133 23.264 -5.555  0.223   -0.773 H1     DDA   152 6 polymer 1 
A1BNI H65 H65 H 0 1 N N N N N N 16.758 16.876 25.613 -7.557  1.195   -1.835 H21    DDA   153 6 polymer 1 
A1BNI H66 H66 H 0 1 N N N N N N 18.209 15.863 25.917 -8.052  -0.417  -2.410 H22    DDA   154 6 polymer 1 
A1BNI H67 H67 H 0 1 N N N N N N 18.091 18.825 25.210 -7.743  0.444   0.504  H3     DDA   155 6 polymer 1 
A1BNI H68 H68 H 0 1 N N N N N N 20.613 17.187 25.607 -8.652  -2.210  -0.705 H4     DDA   156 6 polymer 1 
A1BNI H70 H70 H 0 1 N N N N N N 19.539 18.167 22.936 -6.127  -1.489  0.854  H5     DDA   157 6 polymer 1 
A1BNI H71 H71 H 0 1 N N N N N N 21.995 18.056 23.191 -7.056  -4.090  -0.445 H61    DDA   158 6 polymer 1 
A1BNI H72 H72 H 0 1 N N N N N N 21.864 16.347 23.729 -5.485  -3.831  0.352  H62    DDA   159 6 polymer 1 
A1BNI H73 H73 H 0 1 N N N N N N 21.398 16.799 22.055 -6.988  -3.770  1.305  H63    DDA   160 6 polymer 1 
A1BNI H69 H69 H 0 1 N N N N N N 20.604 19.497 25.964 -8.670  -2.805  1.609  HO4    DDA   161 6 polymer 1 
A1BNI H74 H74 H 0 1 N N N N N N 16.825 18.716 27.271 -9.238  2.253   -0.614 H1     DDA   162 7 polymer 1 
A1BNI H75 H75 H 0 1 N N N N N N 17.586 17.912 29.463 -11.557 1.812   -1.327 H21    DDA   163 7 polymer 1 
A1BNI H76 H76 H 0 1 N N N N N N 18.841 19.196 29.515 -11.964 1.231   0.307  H22    DDA   164 7 polymer 1 
A1BNI H77 H77 H 0 1 N N N N N N 15.807 19.537 29.484 -11.032 4.045   -0.428 H3     DDA   165 7 polymer 1 
A1BNI H79 H79 H 0 1 N N N N N N 17.888 21.756 29.498 -11.860 2.858   2.262  H4     DDA   166 7 polymer 1 
A1BNI H81 H81 H 0 1 N N N N N N 16.087 20.869 27.209 -9.138  3.806   1.252  H5     DDA   167 7 polymer 1 
A1BNI H82 H82 H 0 1 N N N N N N 16.501 23.303 27.272 -10.014 2.541   3.888  H61    DDA   168 7 polymer 1 
A1BNI H83 H83 H 0 1 N N N N N N 18.270 23.000 27.346 -8.340  2.947   3.437  H62    DDA   169 7 polymer 1 
A1BNI H84 H84 H 0 1 N N N N N N 17.338 22.525 25.886 -9.541  4.242   3.660  H63    DDA   170 7 polymer 1 
A1BNI H78 H78 H 0 1 N N N N N N 16.874 19.165 31.537 -13.325 3.557   -0.896 HO3    DDA   171 7 polymer 1 
A1BNI H80 H80 H 0 1 N N N N N N 15.787 22.153 30.447 -11.202 5.039   2.981  HO4    DDA   172 7 polymer 1 
# 
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 
A1BNI O9  C31 SING N N 1   
A1BNI C33 C32 SING N N 2   
A1BNI C31 C32 SING N N 3   
A1BNI C31 C30 SING N N 4   
A1BNI O6  C25 SING N N 5   
A1BNI C32 O8  SING N N 6   
A1BNI O8  C28 SING N N 7   
A1BNI C27 C26 SING N N 8   
A1BNI O10 C30 SING N N 9   
A1BNI O10 C34 SING N N 10  
A1BNI C14 O   SING N N 11  
A1BNI C25 C26 SING N N 12  
A1BNI C25 C24 SING N N 13  
A1BNI C30 C29 SING N N 14  
A1BNI C35 C34 SING N N 15  
A1BNI C35 C36 SING N N 16  
A1BNI C29 C28 SING N N 17  
A1BNI C40 C36 SING N N 18  
A1BNI C28 O7  SING N N 19  
A1BNI C26 O5  SING N N 20  
A1BNI C15 O3  SING N N 21  
A1BNI O7  C24 SING N N 22  
A1BNI C34 O12 SING N N 23  
A1BNI O   C13 SING N N 24  
A1BNI O12 C38 SING N N 25  
A1BNI C36 C37 SING N N 26  
A1BNI C36 O11 SING N N 27  
A1BNI C24 C23 SING N N 28  
A1BNI O5  C22 SING N N 29  
A1BNI C37 C38 SING N N 30  
A1BNI C37 O13 SING N N 31  
A1BNI O3  C1  SING N N 32  
A1BNI C38 C39 SING N N 33  
A1BNI C23 C22 SING N N 34  
A1BNI C13 O1  DOUB N N 35  
A1BNI C13 C3  SING N N 36  
A1BNI C22 O4  SING N N 37  
A1BNI O2  C2  DOUB N N 38  
A1BNI C1  C2  SING N N 39  
A1BNI C1  C   SING N N 40  
A1BNI C2  N   SING N N 41  
A1BNI C4  C3  SING N N 42  
A1BNI C4  C5  SING N N 43  
A1BNI N   C3  SING N N 44  
A1BNI O4  C21 SING N N 45  
A1BNI C6  C5  DOUB Y N 46  
A1BNI C6  N1  SING Y N 47  
A1BNI C21 C   SING N N 48  
A1BNI C21 C20 SING N N 49  
A1BNI C5  C8  SING Y N 50  
A1BNI C   C16 SING N N 51  
A1BNI N1  C7  SING Y N 52  
A1BNI C16 C17 SING N N 53  
A1BNI C20 O14 DOUB N N 54  
A1BNI C20 C19 SING N N 55  
A1BNI C8  C7  DOUB Y N 56  
A1BNI C8  C9  SING Y N 57  
A1BNI C7  C12 SING Y N 58  
A1BNI C9  C10 DOUB Y N 59  
A1BNI C17 C19 DOUB Y N 60  
A1BNI C17 C18 SING Y N 61  
A1BNI C19 C41 SING Y N 62  
A1BNI C12 C11 DOUB Y N 63  
A1BNI C18 C43 DOUB Y N 64  
A1BNI C10 C11 SING Y N 65  
A1BNI C10 C61 SING N N 66  
A1BNI C41 O15 SING N N 67  
A1BNI C41 C42 DOUB Y N 68  
A1BNI C43 C42 SING Y N 69  
A1BNI C43 C44 SING Y N 70  
A1BNI C42 C60 SING Y N 71  
A1BNI C44 C45 DOUB Y N 72  
A1BNI C60 O23 SING N N 73  
A1BNI C60 C58 DOUB Y N 74  
A1BNI C45 C58 SING Y N 75  
A1BNI C45 O16 SING N N 76  
A1BNI C58 C59 SING N N 77  
A1BNI C51 C50 SING N N 78  
A1BNI O17 C50 SING N N 79  
A1BNI O17 C46 SING N N 80  
A1BNI C50 C49 SING N N 81  
A1BNI O16 C46 SING N N 82  
A1BNI C46 C47 SING N N 83  
A1BNI C49 O18 SING N N 84  
A1BNI C49 C48 SING N N 85  
A1BNI C47 C48 SING N N 86  
A1BNI C48 O19 SING N N 87  
A1BNI C57 C56 SING N N 88  
A1BNI O19 C52 SING N N 89  
A1BNI O20 C56 SING N N 90  
A1BNI O20 C52 SING N N 91  
A1BNI C56 C55 SING N N 92  
A1BNI C52 C53 SING N N 93  
A1BNI C55 O21 SING N N 94  
A1BNI C55 C54 SING N N 95  
A1BNI C53 C54 SING N N 96  
A1BNI C54 O22 SING N N 97  
A1BNI C11 H1  SING N N 98  
A1BNI C6  H2  SING N N 99  
A1BNI C3  H3  SING N N 100 
A1BNI C4  H4  SING N N 101 
A1BNI C4  H5  SING N N 102 
A1BNI C1  H6  SING N N 103 
A1BNI C9  H7  SING N N 104 
A1BNI N1  H8  SING N N 105 
A1BNI O6  H9  SING N N 106 
A1BNI C18 H10 SING N N 107 
A1BNI C   H11 SING N N 108 
A1BNI C16 H12 SING N N 109 
A1BNI C16 H13 SING N N 110 
A1BNI C15 H14 SING N N 111 
A1BNI C15 H15 SING N N 112 
A1BNI C15 H16 SING N N 113 
A1BNI C14 H17 SING N N 114 
A1BNI C14 H18 SING N N 115 
A1BNI C14 H19 SING N N 116 
A1BNI N   H20 SING N N 117 
A1BNI C12 H21 SING N N 118 
A1BNI C61 H22 SING N N 119 
A1BNI C61 H23 SING N N 120 
A1BNI C61 H24 SING N N 121 
A1BNI C21 H25 SING N N 122 
A1BNI C22 H26 SING N N 123 
A1BNI C23 H27 SING N N 124 
A1BNI C23 H28 SING N N 125 
A1BNI C24 H29 SING N N 126 
A1BNI C28 H30 SING N N 127 
A1BNI C29 H31 SING N N 128 
A1BNI C29 H32 SING N N 129 
A1BNI C30 H33 SING N N 130 
A1BNI C34 H34 SING N N 131 
A1BNI C35 H35 SING N N 132 
A1BNI C35 H36 SING N N 133 
A1BNI O11 H37 SING N N 134 
A1BNI C40 H38 SING N N 135 
A1BNI C40 H39 SING N N 136 
A1BNI C40 H40 SING N N 137 
A1BNI C37 H41 SING N N 138 
A1BNI O13 H42 SING N N 139 
A1BNI C38 H43 SING N N 140 
A1BNI C39 H44 SING N N 141 
A1BNI C39 H45 SING N N 142 
A1BNI C39 H46 SING N N 143 
A1BNI C31 H47 SING N N 144 
A1BNI O9  H48 SING N N 145 
A1BNI C32 H49 SING N N 146 
A1BNI C33 H50 SING N N 147 
A1BNI C33 H51 SING N N 148 
A1BNI C33 H52 SING N N 149 
A1BNI C25 H53 SING N N 150 
A1BNI C26 H54 SING N N 151 
A1BNI C27 H55 SING N N 152 
A1BNI C27 H56 SING N N 153 
A1BNI C27 H57 SING N N 154 
A1BNI O15 H58 SING N N 155 
A1BNI C44 H59 SING N N 156 
A1BNI C59 H60 SING N N 157 
A1BNI C59 H61 SING N N 158 
A1BNI C59 H62 SING N N 159 
A1BNI O23 H63 SING N N 160 
A1BNI C46 H64 SING N N 161 
A1BNI C47 H65 SING N N 162 
A1BNI C47 H66 SING N N 163 
A1BNI C48 H67 SING N N 164 
A1BNI C49 H68 SING N N 165 
A1BNI O18 H69 SING N N 166 
A1BNI C50 H70 SING N N 167 
A1BNI C51 H71 SING N N 168 
A1BNI C51 H72 SING N N 169 
A1BNI C51 H73 SING N N 170 
A1BNI C52 H74 SING N N 171 
A1BNI C53 H75 SING N N 172 
A1BNI C53 H76 SING N N 173 
A1BNI C54 H77 SING N N 174 
A1BNI O22 H78 SING N N 175 
A1BNI C55 H79 SING N N 176 
A1BNI O21 H80 SING N N 177 
A1BNI C56 H81 SING N N 178 
A1BNI C57 H82 SING N N 179 
A1BNI C57 H83 SING N N 180 
A1BNI C57 H84 SING N N 181 
# 
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 
A1BNI SMILES           ACDLabs              14.52   "O=C(OC)C(Cc1c[NH]c2ccc(C)cc21)NC(=O)C(OC)C1Cc2cc3cc(OC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(C)(O)C(O)C(C)O3)C(O)C(C)O2)C(O)C(C)O1"                                                                                                                                                                                                                                                                                                                                                 
A1BNI InChI            InChI                1.06    "InChI=1S/C62H84N2O24/c1-24-11-12-36-34(13-24)33(23-63-36)16-37(61(75)78-10)64-60(74)58(77-9)35-15-31-14-32-17-39(84-44-19-40(52(68)27(4)80-44)85-43-18-38(65)51(67)26(3)79-43)25(2)50(66)48(32)55(71)49(31)56(72)57(35)88-46-21-41(53(69)29(6)82-46)86-45-20-42(54(70)28(5)81-45)87-47-22-62(8,76)59(73)30(7)83-47/h11-14,17,23,26-30,35,37-38,40-47,51-54,57-59,63,65-71,73,76H,15-16,18-22H2,1-10H3,(H,64,74)/t26-,27-,28-,29-,30-,35-,37+,38-,40-,41-,42-,43+,44+,45+,46+,47+,51-,52-,53-,54+,57+,58+,59-,62+/m1/s1" 
A1BNI InChIKey         InChI                1.06    FJCJOQQGTLSQCL-LRAPQSIQSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                                                              
A1BNI SMILES_CANONICAL CACTVS               3.385   "CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@@H](O[C@H]7C[C@@H](O[C@H]8C[C@](C)(O)[C@H](O)[C@@H](C)O8)[C@@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)C(=O)N[C@@H](Cc9c[nH]c%10ccc(C)cc9%10)C(=O)OC"                                                                                                                                                                                                                                 
A1BNI SMILES           CACTVS               3.385   "CO[CH]([CH]1Cc2cc3cc(O[CH]4C[CH](O[CH]5C[CH](O)[CH](O)[CH](C)O5)[CH](O)[CH](C)O4)c(C)c(O)c3c(O)c2C(=O)[CH]1O[CH]6C[CH](O[CH]7C[CH](O[CH]8C[C](C)(O)[CH](O)[CH](C)O8)[CH](O)[CH](C)O7)[CH](O)[CH](C)O6)C(=O)N[CH](Cc9c[nH]c%10ccc(C)cc9%10)C(=O)OC"                                                                                                                                                                                                                                                                      
A1BNI SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)OC)NC(=O)[C@H]([C@@H]3Cc4cc5cc(c(c(c5c(c4C(=O)[C@H]3O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7C[C@H]([C@H]([C@H](O7)C)O)O[C@H]8C[C@]([C@@H]([C@H](O8)C)O)(C)O)O)O)C)O[C@H]9C[C@H]([C@@H]([C@H](O9)C)O)O[C@H]1C[C@H]([C@@H]([C@H](O1)C)O)O)OC"                                                                                                                                                                                                                                          
A1BNI SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc2c(c1)c(c[nH]2)CC(C(=O)OC)NC(=O)C(C3Cc4cc5cc(c(c(c5c(c4C(=O)C3OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)O)(C)O)O)O)C)OC9CC(C(C(O9)C)O)OC1CC(C(C(O1)C)O)O)OC"                                                                                                                                                                                                                                                                                                                                               
# 
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 
A1BNI "SYSTEMATIC NAME" ACDLabs              14.52   "methyl (2S)-2-({(2S)-2-[(2R,3S)-3-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4-{[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-7-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-2-methoxyacetyl}amino)-3-(5-methyl-1H-indol-3-yl)propanoate (non-preferred name)"                                                                            
A1BNI "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "methyl (2~{S})-2-[[(2~{S})-2-[(2~{R},3~{S})-3-[(2~{S},4~{R},5~{R},6~{R})-4-[(2~{S},4~{R},5~{S},6~{R})-4-[(2~{S},4~{S},5~{R},6~{R})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-6-methyl-7-[(2~{S},4~{R},5~{R},6~{R})-6-methyl-4-[(2~{S},4~{R},5~{S},6~{R})-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-5,10-bis(oxidanyl)-4-oxidanylidene-2,3-dihydro-1~{H}-anthracen-2-yl]-2-methoxy-ethanoyl]amino]-3-(5-methyl-1~{H}-indol-3-yl)propanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BNI "Create component"   2025-01-02 RCSB 
A1BNI "Other modification" 2025-01-11 RCSB 
A1BNI "Initial release"    2025-04-30 RCSB 
# 
