data_A1BNK
# 
_chem_comp.id                                    A1BNK 
_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-(7-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        9MP1 
_chem_comp.pdbx_subcomponent_list                "A1BNA A1BNJ DDA DDA DDA DDL MDA" 
_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 
A1BNK O4  O1  O 0 1 N N N N N N 6.220  -2.376 24.059 -3.069 1.178   -0.032 O4     A1BNA 1   
A1BNK O3  O2  O 0 1 N N N N N N 9.152  -2.683 21.759 -0.638 4.108   -1.698 O3     A1BNA 2   
A1BNK O2  O3  O 0 1 N N N N N N 8.260  -5.929 22.578 0.805  5.379   0.065  O2     A1BNA 3   
A1BNK C1  C1  C 0 1 N N S N N N 8.210  -3.586 22.330 -1.301 4.468   -0.484 C1     A1BNA 4   
A1BNK C2  C2  C 0 1 N N N N N N 8.557  -4.976 21.884 -0.352 5.238   0.398  C2     A1BNA 5   
A1BNK C17 C3  C 0 1 Y N N N N N 5.269  -2.562 19.954 0.106  1.823   -0.696 C17    A1BNA 6   
A1BNK C18 C4  C 0 1 Y N N N N N 4.835  -2.761 18.642 1.410  1.440   -0.643 C18    A1BNA 7   
A1BNK C19 C5  C 0 1 Y N N N N N 4.609  -1.642 20.759 -0.608 1.735   -1.908 C19    A1BNA 8   
A1BNK C   C6  C 0 1 N N R N N N 6.752  -3.271 21.966 -1.759 3.202   0.242  C      A1BNA 9   
A1BNK C16 C7  C 0 1 N N N N N N 6.485  -3.336 20.455 -0.547 2.332   0.562  C16    A1BNA 10  
A1BNK C15 C8  C 0 1 N N N N N N 10.201 -2.386 22.667 -0.764 5.078   -2.739 C15    A1BNA 11  
A1BNK C21 C18 C 0 1 N N S N N N 6.346  -1.994 22.686 -2.725 2.418   -0.655 C21    A1BNA 12  
A1BNK C20 C9  C 0 1 N N N N N N 5.033  -1.480 22.185 -2.013 2.155   -1.966 C20    A1BNA 13  
A1BNK O14 O4  O 0 1 N N N N N N 4.220  -1.054 22.985 -2.586 2.286   -3.028 O14    A1BNA 14  
A1BNK C43 C17 C 0 1 Y N N N N N 3.729  -2.057 18.141 2.063  0.951   -1.792 C43    A1BNA 15  
A1BNK C42 C11 C 0 1 Y N N N N N 3.065  -1.133 18.956 1.358  0.858   -3.018 C42    A1BNA 16  
A1BNK C41 C10 C 0 1 Y N N N N N 3.503  -0.941 20.264 0.010  1.253   -3.068 C41    A1BNA 17  
A1BNK O15 O5  O 0 1 N N N N N N 2.844  -0.039 21.033 -0.684 1.171   -4.227 O15    A1BNA 18  
A1BNK C44 C16 C 0 1 Y N N N N N 3.284  -2.248 16.833 3.407  0.554   -1.740 C44    A1BNA 19  
A1BNK C45 C15 C 0 1 Y N N N N N 2.176  -1.527 16.362 4.027  0.079   -2.875 C45    A1BNA 20  
A1BNK C58 C13 C 0 1 Y N N N N N 1.536  -0.614 17.175 3.335  -0.014  -4.083 C58    A1BNA 21  
A1BNK C59 C14 C 0 1 N N N N N N 0.355  0.183  16.680 4.038  -0.536  -5.309 C59    A1BNA 22  
A1BNK C60 C12 C 0 1 Y N N N N N 1.970  -0.418 18.465 2.014  0.368   -4.165 C60    A1BNA 23  
A1BNK O23 O6  O 0 1 N N N N N N 1.314  0.486  19.237 1.349  0.274   -5.344 O23    A1BNA 24  
A1BNK O16 O7  O 0 1 N N N N N N 1.700  -1.684 15.089 5.329  -0.305  -2.818 O16    A1BNA 25  
A1BNK C9  C19 C 0 1 Y N N N N N 7.492  -5.939 16.360 -3.559 7.405   1.625  CE3    A1BNJ 26  
A1BNK C8  C20 C 0 1 Y N N N N N 7.012  -6.260 17.631 -2.594 8.410   1.700  CD2    A1BNJ 27  
A1BNK C7  C21 C 0 1 Y N N N N N 5.657  -6.247 17.927 -2.780 9.616   1.000  CE2    A1BNJ 28  
A1BNK C10 C22 C 0 1 Y N N N N N 6.580  -5.599 15.368 -4.681 7.596   0.868  CZ3    A1BNJ 29  
A1BNK C5  C23 C 0 1 Y N N N N N 7.694  -6.619 18.779 -1.308 8.537   2.390  CG     A1BNJ 30  
A1BNK C6  C24 C 0 1 Y N N N N N 6.733  -6.832 19.753 -0.817 9.749   2.085  CD1    A1BNJ 31  
A1BNK N1  N1  N 0 1 Y N N N N N 5.509  -6.598 19.215 -1.683 10.408  1.256  NE1    A1BNJ 32  
A1BNK C3  C25 C 0 1 N N S N N N 9.701  -6.381 20.297 0.132  6.518   2.413  CA     A1BNJ 33  
A1BNK C4  C26 C 0 1 N N N N N N 9.192  -6.756 18.911 -0.659 7.504   3.275  CB     A1BNJ 34  
A1BNK N   N2  N 0 1 N N N N N N 9.205  -5.096 20.737 -0.790 5.770   1.556  N      A1BNJ 35  
A1BNK C11 C27 C 0 1 Y N N N N N 5.210  -5.590 15.660 -4.867 8.782   0.172  CH2    A1BNJ 36  
A1BNK C14 C28 C 0 1 N N N N N N 13.311 -7.421 20.845 2.467  5.044   5.005  C14    A1BNJ 37  
A1BNK C12 C29 C 0 1 Y N N N N N 4.752  -5.909 16.934 -3.932 9.791   0.240  CZ2    A1BNJ 38  
A1BNK C13 C30 C 0 1 N N N N N N 11.202 -6.318 20.305 0.880  5.560   3.304  C      A1BNJ 39  
A1BNK O1  O8  O 0 1 N N N N N N 11.806 -5.250 20.281 0.664  4.373   3.230  OXT    A1BNJ 40  
A1BNK O   O9  O 0 1 N N N N N N 11.973 -7.535 20.352 1.785  6.024   4.179  O      A1BNJ 41  
A1BNK C61 C31 C 0 1 N N N N N N 3.284  -5.889 17.243 -4.147 11.074  -0.520 C61    A1BNJ 42  
A1BNK C46 C32 C 0 1 N N S N N N 1.714  -2.933 14.421 5.985  -0.186  -1.554 C1     DDA   43  
A1BNK C47 C33 C 0 1 N N N N N N 0.466  -3.074 13.558 7.394  -0.776  -1.652 C2     DDA   44  
A1BNK C48 C34 C 0 1 N N R N N N 0.609  -4.255 12.606 8.111  -0.592  -0.312 C3     DDA   45  
A1BNK C49 C35 C 0 1 N N R N N N 1.918  -4.177 11.849 8.128  0.898   0.045  C4     DDA   46  
A1BNK C50 C36 C 0 1 N N R N N N 3.040  -4.128 12.863 6.691  1.423   0.078  C5     DDA   47  
A1BNK C51 C37 C 0 1 N N N N N N 4.412  -4.167 12.207 6.703  2.924   0.375  C6     DDA   48  
A1BNK O17 O10 O 0 1 N N N N N N 2.881  -2.927 13.608 6.071  1.193   -1.189 O5     DDA   49  
A1BNK O19 O11 O 0 1 N N N N N N -0.436 -4.282 11.647 9.452  -1.075  -0.416 O3     DDA   50  
A1BNK O18 O12 O 0 1 N N N N N N 2.063  -5.327 11.018 8.731  1.075   1.329  O4     DDA   51  
A1BNK C52 C38 C 0 1 N N S N N N -1.578 -5.006 12.102 9.599  -2.457  -0.083 C1     DDA   52  
A1BNK C53 C39 C 0 1 N N N N N N -2.765 -4.551 11.270 11.042 -2.896  -0.348 C2     DDA   53  
A1BNK C54 C40 C 0 1 N N R N N N -3.997 -5.370 11.609 11.207 -4.360  0.069  C3     DDA   54  
A1BNK C55 C41 C 0 1 N N S N N N -3.698 -6.855 11.555 10.816 -4.508  1.542  C4     DDA   55  
A1BNK C56 C42 C 0 1 N N R N N N -2.485 -7.176 12.414 9.382  -4.008  1.734  C5     DDA   56  
A1BNK C57 C43 C 0 1 N N N N N N -2.136 -8.659 12.362 9.004  -4.096  3.214  C6     DDA   57  
A1BNK O20 O13 O 0 1 N N N N N N -1.374 -6.414 11.946 9.290  -2.649  1.299  O5     DDA   58  
A1BNK O22 O14 O 0 1 N N N N N N -5.031 -5.066 10.678 12.568 -4.757  -0.109 O3     DDA   59  
A1BNK O21 O15 O 0 1 N N N N N N -4.848 -7.537 12.042 10.896 -5.883  1.922  O4     DDA   60  
A1BNK C22 C44 C 0 1 N N S N N N 6.444  -1.352 25.033 -4.375 0.703   -0.367 C1     DDA   61  
A1BNK C23 C45 C 0 1 N N N N N N 5.803  -1.787 26.347 -4.588 -0.681  0.253  C2     DDA   62  
A1BNK C24 C46 C 0 1 N N R N N N 6.074  -0.804 27.482 -6.010 -1.158  -0.060 C3     DDA   63  
A1BNK C25 C47 C 0 1 N N R N N N 7.559  -0.455 27.554 -7.010 -0.124  0.467  C4     DDA   64  
A1BNK C26 C48 C 0 1 N N R N N N 8.088  -0.081 26.172 -6.703 1.238   -0.161 C5     DDA   65  
A1BNK C27 C49 C 0 1 N N N N N N 9.583  0.199  26.183 -7.661 2.288   0.406  C6     DDA   66  
A1BNK O5  O16 O 0 1 N N N N N N 7.840  -1.133 25.234 -5.357 1.607   0.142  O5     DDA   67  
A1BNK O7  O17 O 0 1 N N N N N N 5.620  -1.387 28.702 -6.242 -2.416  0.577  O3     DDA   68  
A1BNK O6  O18 O 0 1 N N N N N N 7.729  0.644  28.448 -8.337 -0.523  0.118  O4     DDA   69  
A1BNK C28 C50 C 0 1 N N S N N N 5.051  -0.494 29.654 -5.897 -3.546  -0.226 C1     DDL   70  
A1BNK C29 C51 C 0 1 N N N N N N 4.244  -1.300 30.663 -6.069 -4.827  0.594  C2     DDL   71  
A1BNK C30 C52 C 0 1 N N R N N N 3.746  -0.420 31.802 -5.754 -6.037  -0.291 C3     DDL   72  
A1BNK C31 C53 C 0 1 N N S N N N 4.875  0.414  32.383 -6.667 -6.007  -1.521 C4     DDL   73  
A1BNK C32 C54 C 0 1 N N R N N N 5.654  1.119  31.288 -6.471 -4.681  -2.260 C5     DDL   74  
A1BNK C33 C55 C 0 1 N N N N N N 6.855  1.869  31.852 -7.423 -4.618  -3.456 C6     DDL   75  
A1BNK O8  O19 O 0 1 N N N N N N 6.109  0.177  30.323 -6.750 -3.597  -1.371 O5     DDL   76  
A1BNK O10 O20 O 0 1 N N N N N N 3.189  -1.206 32.857 -5.984 -7.240  0.445  O3     DDL   77  
A1BNK O9  O21 O 0 1 N N N N N N 5.745  -0.453 33.110 -8.030 -6.127  -1.108 O4     DDL   78  
A1BNK C34 C56 C 0 1 N N S N N N 1.803  -1.479 32.677 -4.839 -7.712  1.159  C1     MDA   79  
A1BNK C35 C57 C 0 1 N N N N N N 1.446  -2.731 33.479 -5.230 -8.927  2.004  C2     MDA   80  
A1BNK C36 C58 C 0 1 N N S N N N -0.057 -2.932 33.651 -3.986 -9.463  2.720  C3     MDA   81  
A1BNK C37 C59 C 0 1 N N R N N N -0.746 -1.612 34.025 -2.916 -9.800  1.677  C4     MDA   82  
A1BNK C38 C60 C 0 1 N N R N N N -0.338 -0.502 33.061 -2.615 -8.550  0.844  C5     MDA   83  
A1BNK C39 C61 C 0 1 N N N N N N -1.016 0.822  33.399 -1.590 -8.894  -0.239 C6     MDA   84  
A1BNK C40 C62 C 0 1 N N N N N N -0.305 -3.964 34.740 -4.350 -10.725 3.505  "C3'"  MDA   85  
A1BNK O12 O22 O 0 1 N N N N N N 1.079  -0.326 33.108 -3.819 -8.086  0.231  O5     MDA   86  
A1BNK O11 O23 O 0 1 N N N N N N -0.612 -3.418 32.421 -3.484 -8.469  3.615  O3     MDA   87  
A1BNK O13 O24 O 0 1 N N N N N N -2.173 -1.767 34.006 -1.725 -10.233 2.337  O4     MDA   88  
A1BNK H1  H1  H 0 1 N N N N N N 8.295  -3.548 23.426 -2.168 5.088   -0.714 H6     A1BNA 89  
A1BNK H2  H2  H 0 1 N N N N N N 5.355  -3.463 18.007 1.950  1.511   0.289  H10    A1BNA 90  
A1BNK H3  H3  H 0 1 N N N N N N 6.150  -4.076 22.413 -2.264 3.476   1.168  H11    A1BNA 91  
A1BNK H4  H4  H 0 1 N N N N N N 6.346  -4.393 20.184 -0.865 1.483   1.167  H12    A1BNA 92  
A1BNK H5  H5  H 0 1 N N N N N N 7.372  -2.939 19.940 0.176  2.921   1.127  H13    A1BNA 93  
A1BNK H6  H6  H 0 1 N N N N N N 10.908 -1.688 22.195 -0.234 4.730   -3.626 H14    A1BNA 94  
A1BNK H7  H7  H 0 1 N N N N N N 9.782  -1.926 23.574 -1.818 5.219   -2.979 H15    A1BNA 95  
A1BNK H8  H8  H 0 1 N N N N N N 10.726 -3.314 22.936 -0.337 6.024   -2.408 H16    A1BNA 96  
A1BNK H15 H15 H 0 1 N N N N N N 7.126  -1.229 22.557 -3.625 3.005   -0.833 H25    A1BNA 97  
A1BNK H9  H9  H 0 1 N N N N N N 3.127  -0.125 21.936 -1.134 0.325   -4.357 H58    A1BNA 98  
A1BNK H14 H14 H 0 1 N N N N N N 3.790  -2.948 16.185 3.955  0.621   -0.811 H59    A1BNA 99  
A1BNK H11 H11 H 0 1 N N N N N N -0.574 -0.368 16.890 3.915  -1.618  -5.365 H60    A1BNA 100 
A1BNK H12 H12 H 0 1 N N N N N N 0.328  1.155  17.193 3.608  -0.076  -6.199 H61    A1BNA 101 
A1BNK H13 H13 H 0 1 N N N N N N 0.449  0.343  15.596 5.099  -0.293  -5.251 H62    A1BNA 102 
A1BNK H10 H10 H 0 1 N N N N N N 1.716  0.520  20.097 0.906  -0.574  -5.479 H63    A1BNA 103 
A1BNK H16 H16 H 0 1 N N N N N N 8.552  -5.955 16.152 -3.419 6.477   2.161  HE3    A1BNJ 104 
A1BNK H17 H17 H 0 1 N N N N N N 6.926  -5.343 14.377 -5.423 6.814   0.803  HZ3    A1BNJ 105 
A1BNK H18 H18 H 0 1 N N N N N N 6.925  -7.134 20.772 0.123  10.145  2.441  HD1    A1BNJ 106 
A1BNK H19 H19 H 0 1 N N N N N N 4.638  -6.675 19.699 -1.545 11.300  0.900  HE1    A1BNJ 107 
A1BNK H20 H20 H 0 1 N N N N N N 9.379  -7.158 21.006 0.841  7.066   1.793  HA     A1BNJ 108 
A1BNK H21 H21 H 0 1 N N N N N N 9.468  -7.801 18.706 0.015  7.997   3.975  HB2    A1BNJ 109 
A1BNK H22 H22 H 0 1 N N N N N N 9.671  -6.098 18.171 -1.428 6.966   3.830  HB3    A1BNJ 110 
A1BNK H23 H23 H 0 1 N N N N N N 9.354  -4.288 20.167 -1.716 5.657   1.822  H      A1BNJ 111 
A1BNK H24 H24 H 0 1 N N N N N N 4.501  -5.332 14.887 -5.758 8.918   -0.423 HH2    A1BNJ 112 
A1BNK H25 H25 H 0 1 N N N N N N 13.793 -8.410 20.832 1.735  4.499   5.602  H13    A1BNJ 113 
A1BNK H26 H26 H 0 1 N N N N N N 13.879 -6.728 20.207 3.008  4.345   4.367  H14    A1BNJ 114 
A1BNK H27 H27 H 0 1 N N N N N N 13.290 -7.037 21.876 3.170  5.551   5.666  H15    A1BNJ 115 
A1BNK H28 H28 H 0 1 N N N N N N 2.853  -6.881 17.044 -4.689 11.782  0.107  H82    A1BNJ 116 
A1BNK H29 H29 H 0 1 N N N N N N 3.136  -5.631 18.302 -3.182 11.499  -0.798 H83    A1BNJ 117 
A1BNK H30 H30 H 0 1 N N N N N N 2.786  -5.140 16.610 -4.727 10.870  -1.421 H84    A1BNJ 118 
A1BNK H31 H31 H 0 1 N N N N N N 1.749  -3.761 15.144 5.416  -0.728  -0.797 H1     DDA   119 
A1BNK H32 H32 H 0 1 N N N N N N 0.323  -2.153 12.974 7.328  -1.839  -1.887 H21    DDA   120 
A1BNK H33 H33 H 0 1 N N N N N N -0.407 -3.235 14.207 7.949  -0.263  -2.437 H22    DDA   121 
A1BNK H34 H34 H 0 1 N N N N N N 0.600  -5.183 13.197 7.583  -1.146  0.464  H3     DDA   122 
A1BNK H35 H35 H 0 1 N N N N N N 1.934  -3.259 11.244 8.699  1.445   -0.705 H4     DDA   123 
A1BNK H36 H36 H 0 1 N N N N N N 2.948  -4.997 13.531 6.132  0.903   0.856  H5     DDA   124 
A1BNK H37 H37 H 0 1 N N N N N N 5.191  -4.129 12.983 7.261  3.444   -0.403 H61    DDA   125 
A1BNK H38 H38 H 0 1 N N N N N N 4.515  -5.097 11.629 5.679  3.298   0.399  H62    DDA   126 
A1BNK H39 H39 H 0 1 N N N N N N 4.522  -3.303 11.535 7.176  3.100   1.341  H63    DDA   127 
A1BNK H40 H40 H 0 1 N N N N N N 2.885  -5.275 10.545 8.775  1.996   1.619  HO4    DDA   128 
A1BNK H41 H41 H 0 1 N N N N N N -1.776 -4.771 13.158 8.920  -3.053  -0.693 H1     DDA   129 
A1BNK H42 H42 H 0 1 N N N N N N -2.529 -4.677 10.203 11.265 -2.791  -1.409 H21    DDA   130 
A1BNK H43 H43 H 0 1 N N N N N N -2.967 -3.490 11.478 11.724 -2.273  0.232  H22    DDA   131 
A1BNK H44 H44 H 0 1 N N N N N N -4.322 -5.112 12.628 10.561 -4.989  -0.545 H3     DDA   132 
A1BNK H45 H45 H 0 1 N N N N N N -3.490 -7.145 10.514 11.494 -3.919  2.160  H4     DDA   133 
A1BNK H46 H46 H 0 1 N N N N N N -2.712 -6.906 13.456 8.700  -4.623  1.148  H5     DDA   134 
A1BNK H47 H47 H 0 1 N N N N N N -1.256 -8.852 12.994 9.686  -3.480  3.801  H61    DDA   135 
A1BNK H48 H48 H 0 1 N N N N N N -2.988 -9.249 12.730 7.983  -3.740  3.351  H62    DDA   136 
A1BNK H49 H49 H 0 1 N N N N N N -1.912 -8.947 11.324 9.075  -5.132  3.546  H63    DDA   137 
A1BNK H50 H50 H 0 1 N N N N N N -5.805 -5.576 10.886 12.884 -4.683  -1.020 HO3    DDA   138 
A1BNK H51 H51 H 0 1 N N N N N N -4.693 -8.474 12.021 10.661 -6.051  2.845  HO4    DDA   139 
A1BNK H52 H52 H 0 1 N N N N N N 5.965  -0.418 24.705 -4.470 0.634   -1.451 H1     DDA   140 
A1BNK H53 H53 H 0 1 N N N N N N 4.716  -1.866 26.200 -3.868 -1.383  -0.167 H21    DDA   141 
A1BNK H54 H54 H 0 1 N N N N N N 6.207  -2.771 26.628 -4.453 -0.621  1.332  H22    DDA   142 
A1BNK H55 H55 H 0 1 N N N N N N 5.511  0.120  27.281 -6.130 -1.265  -1.138 H3     DDA   143 
A1BNK H56 H56 H 0 1 N N N N N N 8.112  -1.332 27.921 -6.925 -0.054  1.551  H4     DDA   144 
A1BNK H57 H57 H 0 1 N N N N N N 7.570  0.832  25.843 -6.830 1.176   -1.242 H5     DDA   145 
A1BNK H58 H58 H 0 1 N N N N N N 9.800  1.006  26.898 -7.534 2.349   1.487  H61    DDA   146 
A1BNK H59 H59 H 0 1 N N N N N N 10.124 -0.711 26.482 -7.442 3.258   -0.041 H62    DDA   147 
A1BNK H60 H60 H 0 1 N N N N N N 9.906  0.504  25.177 -8.688 2.005   0.176  H63    DDA   148 
A1BNK H61 H61 H 0 1 N N N N N N 7.399  0.408  29.307 -9.024 0.087   0.420  HO4    DDA   149 
A1BNK H62 H62 H 0 1 N N N N N N 4.388  0.229  29.157 -4.859 -3.458  -0.550 H1     DDL   150 
A1BNK H63 H63 H 0 1 N N N N N N 3.379  -1.750 30.153 -5.387 -4.810  1.444  H2     DDL   151 
A1BNK H64 H64 H 0 1 N N N N N N 4.880  -2.096 31.077 -7.096 -4.895  0.952  H22    DDL   152 
A1BNK H65 H65 H 0 1 N N N N N N 2.979  0.261  31.404 -4.713 -5.996  -0.609 H3     DDL   153 
A1BNK H66 H66 H 0 1 N N N N N N 4.446  1.170  33.057 -6.413 -6.835  -2.183 H4     DDL   154 
A1BNK H67 H67 H 0 1 N N N N N N 4.988  1.849  30.805 -5.442 -4.608  -2.610 H5     DDL   155 
A1BNK H68 H68 H 0 1 N N N N N N 6.513  2.600  32.599 -8.453 -4.690  -3.105 H61    DDL   156 
A1BNK H69 H69 H 0 1 N N N N N N 7.544  1.154  32.326 -7.284 -3.673  -3.982 H62    DDL   157 
A1BNK H70 H70 H 0 1 N N N N N N 7.375  2.394  31.037 -7.211 -5.445  -4.133 H63    DDL   158 
A1BNK H71 H71 H 0 1 N N N N N N 5.255  -0.893 33.795 -8.665 -6.116  -1.837 HO4    DDL   159 
A1BNK H72 H72 H 0 1 N N N N N N 1.595  -1.675 31.615 -4.466 -6.921  1.810  H1     MDA   160 
A1BNK H73 H73 H 0 1 N N N N N N 1.858  -3.608 32.958 -5.976 -8.633  2.742  H2     MDA   161 
A1BNK H74 H74 H 0 1 N N N N N N 1.903  -2.649 34.476 -5.641 -9.703  1.358  H22    MDA   162 
A1BNK H75 H75 H 0 1 N N N N N N -0.420 -1.329 35.037 -3.280 -10.593 1.024  H4     MDA   163 
A1BNK H76 H76 H 0 1 N N N N N N -0.641 -0.797 32.045 -2.212 -7.771  1.491  H5     MDA   164 
A1BNK H77 H77 H 0 1 N N N N N N -2.108 0.695  33.365 -1.377 -8.005  -0.832 H61    MDA   165 
A1BNK H78 H78 H 0 1 N N N N N N -0.716 1.141  34.408 -0.672 -9.248  0.229  H62    MDA   166 
A1BNK H79 H79 H 0 1 N N N N N N -0.713 1.586  32.668 -1.993 -9.674  -0.885 H63    MDA   167 
A1BNK H80 H80 H 0 1 N N N N N N 0.116  -3.604 35.690 -4.729 -11.483 2.819  "H3'1" MDA   168 
A1BNK H81 H81 H 0 1 N N N N N N -1.387 -4.122 34.855 -3.464 -11.105 4.013  "H3'2" MDA   169 
A1BNK H82 H82 H 0 1 N N N N N N 0.177  -4.913 34.462 -5.117 -10.485 4.241  "H3'3" MDA   170 
A1BNK H83 H83 H 0 1 N N N N N N -1.548 -3.545 32.524 -4.114 -8.202  4.300  HO3    MDA   171 
A1BNK H84 H84 H 0 1 N N N N N N -2.425 -2.458 34.607 -1.004 -10.464 1.736  HO4    MDA   172 
# 
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 
A1BNK O22 C54 SING N N 1   
A1BNK O18 C49 SING N N 2   
A1BNK C53 C54 SING N N 3   
A1BNK C53 C52 SING N N 4   
A1BNK C55 C54 SING N N 5   
A1BNK C55 O21 SING N N 6   
A1BNK C55 C56 SING N N 7   
A1BNK O19 C52 SING N N 8   
A1BNK O19 C48 SING N N 9   
A1BNK C49 C48 SING N N 10  
A1BNK C49 C50 SING N N 11  
A1BNK O20 C52 SING N N 12  
A1BNK O20 C56 SING N N 13  
A1BNK C51 C50 SING N N 14  
A1BNK C57 C56 SING N N 15  
A1BNK C48 C47 SING N N 16  
A1BNK C50 O17 SING N N 17  
A1BNK C47 C46 SING N N 18  
A1BNK O17 C46 SING N N 19  
A1BNK C46 O16 SING N N 20  
A1BNK O16 C45 SING N N 21  
A1BNK C10 C11 DOUB Y N 22  
A1BNK C10 C9  SING Y N 23  
A1BNK C11 C12 SING Y N 24  
A1BNK C9  C8  DOUB Y N 25  
A1BNK C45 C44 DOUB Y N 26  
A1BNK C45 C58 SING Y N 27  
A1BNK C59 C58 SING N N 28  
A1BNK C44 C43 SING Y N 29  
A1BNK C12 C61 SING N N 30  
A1BNK C12 C7  DOUB Y N 31  
A1BNK C58 C60 DOUB Y N 32  
A1BNK C8  C7  SING Y N 33  
A1BNK C8  C5  SING Y N 34  
A1BNK C7  N1  SING Y N 35  
A1BNK C43 C18 DOUB Y N 36  
A1BNK C43 C42 SING Y N 37  
A1BNK C60 C42 SING Y N 38  
A1BNK C60 O23 SING N N 39  
A1BNK C18 C17 SING Y N 40  
A1BNK C5  C4  SING N N 41  
A1BNK C5  C6  DOUB Y N 42  
A1BNK C4  C3  SING N N 43  
A1BNK C42 C41 DOUB Y N 44  
A1BNK N1  C6  SING Y N 45  
A1BNK C17 C16 SING N N 46  
A1BNK C17 C19 DOUB Y N 47  
A1BNK C41 C19 SING Y N 48  
A1BNK C41 O15 SING N N 49  
A1BNK O1  C13 DOUB N N 50  
A1BNK C3  C13 SING N N 51  
A1BNK C3  N   SING N N 52  
A1BNK C13 O   SING N N 53  
A1BNK O   C14 SING N N 54  
A1BNK C16 C   SING N N 55  
A1BNK N   C2  SING N N 56  
A1BNK C19 C20 SING N N 57  
A1BNK O3  C1  SING N N 58  
A1BNK O3  C15 SING N N 59  
A1BNK C2  C1  SING N N 60  
A1BNK C2  O2  DOUB N N 61  
A1BNK C   C1  SING N N 62  
A1BNK C   C21 SING N N 63  
A1BNK C20 C21 SING N N 64  
A1BNK C20 O14 DOUB N N 65  
A1BNK C21 O4  SING N N 66  
A1BNK O4  C22 SING N N 67  
A1BNK C22 O5  SING N N 68  
A1BNK C22 C23 SING N N 69  
A1BNK O5  C26 SING N N 70  
A1BNK C26 C27 SING N N 71  
A1BNK C26 C25 SING N N 72  
A1BNK C23 C24 SING N N 73  
A1BNK C24 C25 SING N N 74  
A1BNK C24 O7  SING N N 75  
A1BNK C25 O6  SING N N 76  
A1BNK O7  C28 SING N N 77  
A1BNK C28 O8  SING N N 78  
A1BNK C28 C29 SING N N 79  
A1BNK O8  C32 SING N N 80  
A1BNK C29 C30 SING N N 81  
A1BNK C32 C33 SING N N 82  
A1BNK C32 C31 SING N N 83  
A1BNK C30 C31 SING N N 84  
A1BNK C30 O10 SING N N 85  
A1BNK C31 O9  SING N N 86  
A1BNK O11 C36 SING N N 87  
A1BNK C34 O10 SING N N 88  
A1BNK C34 O12 SING N N 89  
A1BNK C34 C35 SING N N 90  
A1BNK C38 O12 SING N N 91  
A1BNK C38 C39 SING N N 92  
A1BNK C38 C37 SING N N 93  
A1BNK C35 C36 SING N N 94  
A1BNK C36 C37 SING N N 95  
A1BNK C36 C40 SING N N 96  
A1BNK O13 C37 SING N N 97  
A1BNK C1  H1  SING N N 98  
A1BNK C18 H2  SING N N 99  
A1BNK C   H3  SING N N 100 
A1BNK C16 H4  SING N N 101 
A1BNK C16 H5  SING N N 102 
A1BNK C15 H6  SING N N 103 
A1BNK C15 H7  SING N N 104 
A1BNK C15 H8  SING N N 105 
A1BNK O15 H9  SING N N 106 
A1BNK O23 H10 SING N N 107 
A1BNK C59 H11 SING N N 108 
A1BNK C59 H12 SING N N 109 
A1BNK C59 H13 SING N N 110 
A1BNK C44 H14 SING N N 111 
A1BNK C21 H15 SING N N 112 
A1BNK C9  H16 SING N N 113 
A1BNK C10 H17 SING N N 114 
A1BNK C6  H18 SING N N 115 
A1BNK N1  H19 SING N N 116 
A1BNK C3  H20 SING N N 117 
A1BNK C4  H21 SING N N 118 
A1BNK C4  H22 SING N N 119 
A1BNK N   H23 SING N N 120 
A1BNK C11 H24 SING N N 121 
A1BNK C14 H25 SING N N 122 
A1BNK C14 H26 SING N N 123 
A1BNK C14 H27 SING N N 124 
A1BNK C61 H28 SING N N 125 
A1BNK C61 H29 SING N N 126 
A1BNK C61 H30 SING N N 127 
A1BNK C46 H31 SING N N 128 
A1BNK C47 H32 SING N N 129 
A1BNK C47 H33 SING N N 130 
A1BNK C48 H34 SING N N 131 
A1BNK C49 H35 SING N N 132 
A1BNK C50 H36 SING N N 133 
A1BNK C51 H37 SING N N 134 
A1BNK C51 H38 SING N N 135 
A1BNK C51 H39 SING N N 136 
A1BNK O18 H40 SING N N 137 
A1BNK C52 H41 SING N N 138 
A1BNK C53 H42 SING N N 139 
A1BNK C53 H43 SING N N 140 
A1BNK C54 H44 SING N N 141 
A1BNK C55 H45 SING N N 142 
A1BNK C56 H46 SING N N 143 
A1BNK C57 H47 SING N N 144 
A1BNK C57 H48 SING N N 145 
A1BNK C57 H49 SING N N 146 
A1BNK O22 H50 SING N N 147 
A1BNK O21 H51 SING N N 148 
A1BNK C22 H52 SING N N 149 
A1BNK C23 H53 SING N N 150 
A1BNK C23 H54 SING N N 151 
A1BNK C24 H55 SING N N 152 
A1BNK C25 H56 SING N N 153 
A1BNK C26 H57 SING N N 154 
A1BNK C27 H58 SING N N 155 
A1BNK C27 H59 SING N N 156 
A1BNK C27 H60 SING N N 157 
A1BNK O6  H61 SING N N 158 
A1BNK C28 H62 SING N N 159 
A1BNK C29 H63 SING N N 160 
A1BNK C29 H64 SING N N 161 
A1BNK C30 H65 SING N N 162 
A1BNK C31 H66 SING N N 163 
A1BNK C32 H67 SING N N 164 
A1BNK C33 H68 SING N N 165 
A1BNK C33 H69 SING N N 166 
A1BNK C33 H70 SING N N 167 
A1BNK O9  H71 SING N N 168 
A1BNK C34 H72 SING N N 169 
A1BNK C35 H73 SING N N 170 
A1BNK C35 H74 SING N N 171 
A1BNK C37 H75 SING N N 172 
A1BNK C38 H76 SING N N 173 
A1BNK C39 H77 SING N N 174 
A1BNK C39 H78 SING N N 175 
A1BNK C39 H79 SING N N 176 
A1BNK C40 H80 SING N N 177 
A1BNK C40 H81 SING N N 178 
A1BNK C40 H82 SING N N 179 
A1BNK O11 H83 SING N N 180 
A1BNK O13 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 
A1BNK SMILES           ACDLabs              14.52   "O=C(OC)C(Cc1c[NH]c2c(C)cccc21)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"                                                                                                                                                                                                                                                                                                                                              
A1BNK InChI            InChI                1.06    "InChI=1S/C62H84N2O24/c1-24-12-11-13-34-33(23-63-49(24)34)16-36(61(75)78-10)64-60(74)58(77-9)35-15-31-14-32-17-38(84-43-19-39(52(68)27(4)80-43)85-42-18-37(65)51(67)26(3)79-42)25(2)50(66)47(32)55(71)48(31)56(72)57(35)88-45-21-40(53(69)29(6)82-45)86-44-20-41(54(70)28(5)81-44)87-46-22-62(8,76)59(73)30(7)83-46/h11-14,17,23,26-30,35-37,39-46,51-54,57-59,63,65-71,73,76H,15-16,18-22H2,1-10H3,(H,64,74)/t26-,27-,28-,29-,30-,35-,36+,37-,39-,40-,41-,42+,43+,44+,45+,46+,51-,52-,53-,54+,57+,58+,59-,62+/m1/s1" 
A1BNK InChIKey         InChI                1.06    RHFGPYZBAXIXFQ-TWVQTDAUSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                                                           
A1BNK 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%10c(C)cccc9%10)C(=O)OC"                                                                                                                                                                                                                              
A1BNK 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%10c(C)cccc9%10)C(=O)OC"                                                                                                                                                                                                                                                                   
A1BNK SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc2c1[nH]cc2C[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"                                                                                                                                                                                                                                           
A1BNK SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc2c1[nH]cc2CC(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 
A1BNK "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-(7-methyl-1H-indol-3-yl)propanoate (non-preferred name)"                                                                            
A1BNK "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-(7-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 
A1BNK "Create component"   2025-01-02 RCSB 
A1BNK "Other modification" 2025-01-11 RCSB 
A1BNK "Initial release"    2025-04-30 RCSB 
# 
