data_ZSI
# 
_chem_comp.id                                    ZSI 
_chem_comp.name                                  "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(1R,3S,3aS,13R)-1-hydroxy-10,11-dimethyl-3-[3-(methylcarbamoyl)phenyl]-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate (non-preferred name)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C38 H46 N10 O17 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-03-29 
_chem_comp.pdbx_modified_date                    2025-01-31 
_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                        976.776 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZSI 
_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        8GJ6 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
ZSI C4  C1  C 0 1 Y N N N N N -6.024  52.771 85.357 3.858   1.845  -1.775 C4  ZSI 1   
ZSI C14 C2  C 0 1 N N N N N N -6.564  61.731 79.327 10.075  2.781  -2.891 C14 ZSI 2   
ZSI C5  C3  C 0 1 Y N N N N N -7.298  52.832 84.859 5.200   2.161  -1.826 C5  ZSI 3   
ZSI C6  C4  C 0 1 Y N N N N N -7.659  53.880 84.045 5.962   2.148  -0.670 C6  ZSI 4   
ZSI C11 C5  C 0 1 Y N N N N N -7.391  59.284 82.044 8.245   0.945  -0.135 C11 ZSI 5   
ZSI C7  C6  C 0 1 Y N N N N N -6.770  54.885 83.735 5.384   1.817  0.542  C7  ZSI 6   
ZSI C8  C7  C 0 1 N N S N N N -7.331  55.940 82.811 6.221   1.805  1.795  C8  ZSI 7   
ZSI C9  C8  C 0 1 N N N N N N -6.490  56.356 81.623 7.277   2.932  1.749  C9  ZSI 8   
ZSI C10 C9  C 0 1 N N R N N N -7.523  57.256 80.979 8.639   2.204  1.795  C10 ZSI 9   
ZSI C12 C10 C 0 1 Y N N N N N -7.277  59.869 80.805 9.151   1.764  -0.803 C12 ZSI 10  
ZSI C13 C11 C 0 1 Y N N N N N -6.686  61.089 80.674 9.091   1.891  -2.176 C13 ZSI 11  
ZSI N1  N1  N 0 1 N N N N N N -2.782  54.311 85.427 1.085   1.193  -1.613 N1  ZSI 12  
ZSI N2  N2  N 0 1 N N N N N N -7.990  58.067 82.068 8.344   0.842  1.259  N2  ZSI 13  
ZSI C3  C12 C 0 1 Y N N N N N -5.109  53.755 85.047 3.268   1.516  -0.553 C3  ZSI 14  
ZSI N3  N3  N 0 1 N N N N N N -7.052  59.258 84.413 6.360   -0.578 -0.218 N3  ZSI 15  
ZSI C1  C13 C 0 1 N N N N N N -1.425  53.889 85.702 -0.341  0.861  -1.550 C1  ZSI 16  
ZSI C15 C14 C 0 1 Y N N N N N -6.199  61.751 81.839 8.131   1.206  -2.898 C15 ZSI 17  
ZSI C16 C15 C 0 1 N N N N N N -5.549  63.092 81.694 8.071   1.349  -4.397 C16 ZSI 18  
ZSI C17 C16 C 0 1 Y N N N N N -6.320  61.154 83.064 7.227   0.390  -2.245 C17 ZSI 19  
ZSI C18 C17 C 0 1 Y N N N N N -6.918  59.907 83.176 7.284   0.255  -0.865 C18 ZSI 20  
ZSI C19 C18 C 0 1 N N N N N N -6.450  59.869 85.616 5.421   -1.401 -0.985 C19 ZSI 21  
ZSI C2  C19 C 0 1 N N N N N N -3.786  53.504 85.691 1.829   1.181  -0.490 C2  ZSI 22  
ZSI C20 C20 C 0 1 N N S N N N -7.313  60.886 86.291 4.051   -1.381 -0.304 C20 ZSI 23  
ZSI C21 C21 C 0 1 N N S N N N -6.504  61.783 87.222 2.994   -1.918 -1.271 C21 ZSI 24  
ZSI C22 C22 C 0 1 N N R N N N -7.309  62.489 88.303 1.624   -1.898 -0.590 C22 ZSI 25  
ZSI C23 C23 C 0 1 N N N N N N -6.460  63.415 89.132 0.566   -2.434 -1.557 C23 ZSI 26  
ZSI C24 C24 C 0 1 N N N N N N -6.175  69.686 89.730 -7.149  -2.537 0.444  C24 ZSI 27  
ZSI C25 C25 C 0 1 N N R N N N -6.800  71.019 89.467 -7.735  -1.475 1.377  C25 ZSI 28  
ZSI C26 C26 C 0 1 N N R N N N -6.138  73.072 88.776 -8.836  0.552  1.178  C26 ZSI 29  
ZSI C27 C27 C 0 1 Y N N N N N -3.890  73.692 88.044 -8.759  1.702  -1.067 C27 ZSI 30  
ZSI C28 C28 C 0 1 Y N N N N N -3.690  75.599 88.921 -9.865  3.524  -0.670 C28 ZSI 31  
ZSI C29 C29 C 0 1 Y N N N N N -3.344  76.867 89.398 -10.533 4.761  -0.667 C29 ZSI 32  
ZSI C30 C30 C 0 1 Y N N N N N -5.417  76.925 90.390 -11.048 4.439  1.560  C30 ZSI 33  
ZSI C31 C31 C 0 1 Y N N N N N -4.926  75.132 89.254 -9.836  2.784  0.524  C31 ZSI 34  
ZSI C32 C32 C 0 1 N N R N N N -6.530  72.372 87.499 -9.963  -0.511 1.158  C32 ZSI 35  
ZSI C33 C33 C 0 1 N N S N N N -7.335  71.209 88.056 -9.222  -1.779 1.647  C33 ZSI 36  
ZSI C34 C34 C 0 1 N N N N N N -7.662  58.057 84.499 6.359   -0.601 1.138  C34 ZSI 37  
ZSI C35 C35 C 0 1 N N N N N N -9.028  56.854 85.737 5.809   -1.698 3.101  C35 ZSI 38  
ZSI C36 C36 C 0 1 N N N N N N -9.420  56.793 83.448 7.235   0.143  3.325  C36 ZSI 39  
ZSI C37 C37 C 0 1 N N S N N N -8.014  57.259 83.274 7.047   0.505  1.879  C37 ZSI 40  
ZSI C38 C38 C 0 1 Y N N N N N -5.476  54.811 84.223 4.043   1.499  0.608  C38 ZSI 41  
ZSI N10 N4  N 0 1 N N N N N N -9.788  56.508 84.681 6.597   -0.914 3.855  N10 ZSI 42  
ZSI N4  N5  N 0 1 Y N N N N N -5.023  73.913 88.678 -9.132  1.640  0.242  N4  ZSI 43  
ZSI N5  N6  N 0 1 Y N N N N N -3.040  74.672 88.140 -9.191  2.808  -1.601 N5  ZSI 44  
ZSI N6  N7  N 0 1 N N N N N N -2.190  77.459 89.160 -10.595 5.534  -1.813 N6  ZSI 45  
ZSI N7  N8  N 0 1 Y N N N N N -4.247  77.512 90.149 -11.103 5.171  0.461  N7  ZSI 46  
ZSI N8  N9  N 0 1 Y N N N N N -5.856  75.750 89.980 -10.435 3.276  1.604  N8  ZSI 47  
ZSI N9  N10 N 0 1 N N N N N N -7.996  57.628 85.655 5.745   -1.564 1.771  N9  ZSI 48  
ZSI O1  O1  O 0 1 N N N N N N -3.633  52.557 86.441 1.318   0.896  0.576  O1  ZSI 49  
ZSI O10 O2  O 0 1 N N N N N N -5.735  67.834 87.659 -5.370  -3.303 -2.009 O10 ZSI 50  
ZSI O11 O3  O 0 1 N N N N N N -7.873  66.686 88.362 -4.739  -4.715 -0.013 O11 ZSI 51  
ZSI O12 O4  O 0 1 N N N N N N -7.142  68.695 89.465 -5.749  -2.305 0.278  O12 ZSI 52  
ZSI O13 O5  O 0 1 N N N N N N -5.787  72.019 89.609 -7.670  -0.184 0.749  O13 ZSI 53  
ZSI O14 O6  O 0 1 N N N N N N -7.323  73.226 86.720 -11.015 -0.156 2.057  O14 ZSI 54  
ZSI O15 O7  O 0 1 N N N N N N -8.706  71.516 88.145 -9.444  -1.980 3.044  O15 ZSI 55  
ZSI O16 O8  O 0 1 N N N N N N -9.340  56.431 86.813 5.136   -2.555 3.642  O16 ZSI 56  
ZSI O17 O9  O 0 1 N N N N N N -10.171 56.661 82.515 7.970   0.812  4.021  O17 ZSI 57  
ZSI O2  O10 O 0 1 N N N N N N -8.603  56.527 80.522 9.116   2.121  3.140  O2  ZSI 58  
ZSI O3  O11 O 0 1 N N N N N N -7.793  61.677 85.285 4.088   -2.202 0.865  O3  ZSI 59  
ZSI O4  O12 O 0 1 N N N N N N -5.538  61.029 87.858 2.957   -1.097 -2.440 O4  ZSI 60  
ZSI O5  O13 O 0 1 N N N N N N -8.325  63.238 87.664 1.661   -2.719 0.579  O5  ZSI 61  
ZSI O6  O14 O 0 1 N N N N N N -7.151  64.576 89.604 -0.728  -2.308 -0.965 O6  ZSI 62  
ZSI O7  O15 O 0 1 N N N N N N -7.546  65.907 91.537 -2.318  -1.866 -3.012 O7  ZSI 63  
ZSI O8  O16 O 0 1 N N N N N N -5.352  64.764 91.285 -1.958  -4.194 -2.106 O8  ZSI 64  
ZSI O9  O17 O 0 1 N N N N N N -5.932  66.641 89.795 -3.327  -2.606 -0.700 O9  ZSI 65  
ZSI P1  P1  P 0 1 N N N N N N -6.466  65.468 90.675 -2.080  -2.775 -1.704 P1  ZSI 66  
ZSI P2  P2  P 0 1 N N N N N N -6.678  67.441 88.686 -4.808  -3.234 -0.641 P2  ZSI 67  
ZSI H1  H1  H 0 1 N N N N N N -5.735  51.949 85.995 3.265   1.855  -2.677 H1  ZSI 68  
ZSI H2  H2  H 0 1 N N N N N N -7.456  62.344 79.130 10.956  2.201  -3.166 H2  ZSI 69  
ZSI H3  H3  H 0 1 N N N N N N -5.669  62.370 79.305 9.612   3.185  -3.791 H3  ZSI 70  
ZSI H4  H4  H 0 1 N N N N N N -6.477  60.951 78.556 10.369  3.599  -2.235 H4  ZSI 71  
ZSI H5  H5  H 0 1 N N N N N N -8.015  52.062 85.104 5.657   2.419  -2.770 H5  ZSI 72  
ZSI H6  H6  H 0 1 N N N N N N -8.660  53.916 83.641 7.012   2.396  -0.716 H6  ZSI 73  
ZSI H7  H7  H 0 1 N N N N N N -8.166  55.409 82.331 5.588   1.911  2.676  H7  ZSI 74  
ZSI H8  H8  H 0 1 N N N N N N -6.214  55.505 80.983 7.182   3.502  0.825  H8  ZSI 75  
ZSI H9  H9  H 0 1 N N N N N N -5.582  56.901 81.919 7.167   3.590  2.611  H9  ZSI 76  
ZSI H10 H10 H 0 1 N N N N N N -7.062  57.866 80.188 9.365   2.714  1.163  H10 ZSI 77  
ZSI H11 H11 H 0 1 N N N N N N -7.658  59.359 79.932 9.903   2.302  -0.245 H11 ZSI 78  
ZSI H12 H12 H 0 1 N N N N N N -2.956  55.215 85.037 1.493   1.421  -2.463 H12 ZSI 79  
ZSI H13 H13 H 0 1 N N N N N N -0.727  54.690 85.418 -0.849  1.565  -0.890 H13 ZSI 80  
ZSI H14 H14 H 0 1 N N N N N N -1.319  53.673 86.775 -0.773  0.924  -2.549 H14 ZSI 81  
ZSI H15 H15 H 0 1 N N N N N N -1.198  52.983 85.122 -0.462  -0.151 -1.165 H15 ZSI 82  
ZSI H16 H16 H 0 1 N N N N N N -6.310  63.881 81.787 8.700   0.589  -4.860 H16 ZSI 83  
ZSI H17 H17 H 0 1 N N N N N N -4.791  63.219 82.481 7.042   1.223  -4.733 H17 ZSI 84  
ZSI H18 H18 H 0 1 N N N N N N -5.068  63.161 80.707 8.427   2.339  -4.682 H18 ZSI 85  
ZSI H19 H19 H 0 1 N N N N N N -5.949  61.655 83.946 6.477   -0.145 -2.810 H19 ZSI 86  
ZSI H20 H20 H 0 1 N N N N N N -6.235  59.067 86.338 5.331   -1.002 -1.995 H20 ZSI 87  
ZSI H21 H21 H 0 1 N N N N N N -5.510  60.358 85.320 5.790   -2.425 -1.030 H21 ZSI 88  
ZSI H22 H22 H 0 1 N N N N N N -8.118  60.391 86.854 3.800   -0.358 -0.022 H22 ZSI 89  
ZSI H23 H23 H 0 1 N N N N N N -6.022  62.556 86.605 3.245   -2.940 -1.553 H23 ZSI 90  
ZSI H24 H24 H 0 1 N N N N N N -7.756  61.730 88.962 1.373   -0.875 -0.308 H24 ZSI 91  
ZSI H25 H25 H 0 1 N N N N N N -6.089  62.856 90.004 0.599   -1.863 -2.485 H25 ZSI 92  
ZSI H26 H26 H 0 1 N N N N N N -5.609  63.745 88.519 0.767   -3.484 -1.769 H26 ZSI 93  
ZSI H27 H27 H 0 1 N N N N N N -5.854  69.624 90.780 -7.305  -3.526 0.876  H27 ZSI 94  
ZSI H28 H28 H 0 1 N N N N N N -5.305  69.545 89.072 -7.644  -2.482 -0.526 H28 ZSI 95  
ZSI H29 H29 H 0 1 N N N N N N -7.613  71.192 90.187 -7.181  -1.459 2.315  H29 ZSI 96  
ZSI H30 H30 H 0 1 N N N N N N -7.007  73.618 89.173 -8.694  0.942  2.186  H30 ZSI 97  
ZSI H31 H31 H 0 1 N N N N N N -3.686  72.784 87.497 -8.187  0.946  -1.585 H31 ZSI 98  
ZSI H32 H32 H 0 1 N N N N N N -6.102  77.488 91.006 -11.525 4.810  2.455  H32 ZSI 99  
ZSI H33 H33 H 0 1 N N N N N N -5.642  72.010 86.960 -10.348 -0.651 0.148  H33 ZSI 100 
ZSI H34 H34 H 0 1 N N N N N N -7.156  70.303 87.458 -9.542  -2.652 1.079  H34 ZSI 101 
ZSI H36 H36 H 0 1 N N N N N N -4.755  55.572 83.964 3.594   1.241  1.555  H36 ZSI 102 
ZSI H37 H37 H 0 1 N N N N N N -10.650 56.025 84.835 6.707   -1.115 4.798  H37 ZSI 103 
ZSI H38 H38 H 0 1 N N N N N N -2.175  78.353 89.608 -10.176 5.224  -2.631 H38 ZSI 104 
ZSI H39 H39 H 0 1 N N N N N N -1.446  76.894 89.517 -11.059 6.386  -1.799 H39 ZSI 105 
ZSI H41 H41 H 0 1 N N N N N N -7.901  66.522 87.427 -4.381  -4.746 0.884  H41 ZSI 106 
ZSI H42 H42 H 0 1 N N N N N N -6.790  73.939 86.389 -11.700 -0.833 2.148  H42 ZSI 107 
ZSI H43 H43 H 0 1 N N N N N N -9.176  70.769 88.496 -10.372 -2.118 3.279  H43 ZSI 108 
ZSI H44 H44 H 0 1 N N N N N N -9.275  56.502 81.193 9.268   2.979  3.557  H44 ZSI 109 
ZSI H45 H45 H 0 1 N N N N N N -8.354  62.350 85.651 4.306   -3.127 0.689  H45 ZSI 110 
ZSI H46 H46 H 0 1 N N N N N N -5.033  61.586 88.439 2.739   -0.171 -2.264 H46 ZSI 111 
ZSI H47 H47 H 0 1 N N N N N N -8.844  63.690 88.318 1.878   -3.644 0.403  H47 ZSI 112 
ZSI H48 H48 H 0 1 N N N N N N -7.358  65.655 92.434 -2.407  -0.922 -2.824 H48 ZSI 113 
# 
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 
ZSI C14 C13 SING N N 1   
ZSI O2  C10 SING N N 2   
ZSI C13 C12 DOUB Y N 3   
ZSI C13 C15 SING Y N 4   
ZSI C12 C11 SING Y N 5   
ZSI C10 C9  SING N N 6   
ZSI C10 N2  SING N N 7   
ZSI C9  C8  SING N N 8   
ZSI C16 C15 SING N N 9   
ZSI C15 C17 DOUB Y N 10  
ZSI C11 N2  SING N N 11  
ZSI C11 C18 DOUB Y N 12  
ZSI N2  C37 SING N N 13  
ZSI O17 C36 DOUB N N 14  
ZSI C8  C37 SING N N 15  
ZSI C8  C7  SING N N 16  
ZSI C17 C18 SING Y N 17  
ZSI C18 N3  SING N N 18  
ZSI C37 C36 SING N N 19  
ZSI C37 C34 SING N N 20  
ZSI C36 N10 SING N N 21  
ZSI C7  C6  DOUB Y N 22  
ZSI C7  C38 SING Y N 23  
ZSI C6  C5  SING Y N 24  
ZSI C38 C3  DOUB Y N 25  
ZSI N3  C34 SING N N 26  
ZSI N3  C19 SING N N 27  
ZSI C34 N9  DOUB N N 28  
ZSI N10 C35 SING N N 29  
ZSI C5  C4  DOUB Y N 30  
ZSI C3  C4  SING Y N 31  
ZSI C3  C2  SING N N 32  
ZSI O3  C20 SING N N 33  
ZSI N1  C2  SING N N 34  
ZSI N1  C1  SING N N 35  
ZSI C19 C20 SING N N 36  
ZSI N9  C35 SING N N 37  
ZSI C2  O1  DOUB N N 38  
ZSI C35 O16 DOUB N N 39  
ZSI C20 C21 SING N N 40  
ZSI O14 C32 SING N N 41  
ZSI C21 O4  SING N N 42  
ZSI C21 C22 SING N N 43  
ZSI C32 C33 SING N N 44  
ZSI C32 C26 SING N N 45  
ZSI O10 P2  DOUB N N 46  
ZSI O5  C22 SING N N 47  
ZSI C27 N5  DOUB Y N 48  
ZSI C27 N4  SING Y N 49  
ZSI C33 O15 SING N N 50  
ZSI C33 C25 SING N N 51  
ZSI N5  C28 SING Y N 52  
ZSI C22 C23 SING N N 53  
ZSI O11 P2  SING N N 54  
ZSI N4  C26 SING N N 55  
ZSI N4  C31 SING Y N 56  
ZSI P2  O12 SING N N 57  
ZSI P2  O9  SING N N 58  
ZSI C26 O13 SING N N 59  
ZSI C28 C31 DOUB Y N 60  
ZSI C28 C29 SING Y N 61  
ZSI C23 O6  SING N N 62  
ZSI N6  C29 SING N N 63  
ZSI C31 N8  SING Y N 64  
ZSI C29 N7  DOUB Y N 65  
ZSI O12 C24 SING N N 66  
ZSI C25 O13 SING N N 67  
ZSI C25 C24 SING N N 68  
ZSI O6  P1  SING N N 69  
ZSI O9  P1  SING N N 70  
ZSI N8  C30 DOUB Y N 71  
ZSI N7  C30 SING Y N 72  
ZSI P1  O8  DOUB N N 73  
ZSI P1  O7  SING N N 74  
ZSI C4  H1  SING N N 75  
ZSI C14 H2  SING N N 76  
ZSI C14 H3  SING N N 77  
ZSI C14 H4  SING N N 78  
ZSI C5  H5  SING N N 79  
ZSI C6  H6  SING N N 80  
ZSI C8  H7  SING N N 81  
ZSI C9  H8  SING N N 82  
ZSI C9  H9  SING N N 83  
ZSI C10 H10 SING N N 84  
ZSI C12 H11 SING N N 85  
ZSI N1  H12 SING N N 86  
ZSI C1  H13 SING N N 87  
ZSI C1  H14 SING N N 88  
ZSI C1  H15 SING N N 89  
ZSI C16 H16 SING N N 90  
ZSI C16 H17 SING N N 91  
ZSI C16 H18 SING N N 92  
ZSI C17 H19 SING N N 93  
ZSI C19 H20 SING N N 94  
ZSI C19 H21 SING N N 95  
ZSI C20 H22 SING N N 96  
ZSI C21 H23 SING N N 97  
ZSI C22 H24 SING N N 98  
ZSI C23 H25 SING N N 99  
ZSI C23 H26 SING N N 100 
ZSI C24 H27 SING N N 101 
ZSI C24 H28 SING N N 102 
ZSI C25 H29 SING N N 103 
ZSI C26 H30 SING N N 104 
ZSI C27 H31 SING N N 105 
ZSI C30 H32 SING N N 106 
ZSI C32 H33 SING N N 107 
ZSI C33 H34 SING N N 108 
ZSI C38 H36 SING N N 109 
ZSI N10 H37 SING N N 110 
ZSI N6  H38 SING N N 111 
ZSI N6  H39 SING N N 112 
ZSI O11 H41 SING N N 113 
ZSI O14 H42 SING N N 114 
ZSI O15 H43 SING N N 115 
ZSI O2  H44 SING N N 116 
ZSI O3  H45 SING N N 117 
ZSI O4  H46 SING N N 118 
ZSI O5  H47 SING N N 119 
ZSI O7  H48 SING N N 120 
# 
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 
ZSI SMILES           ACDLabs              12.01 "CNC(=O)c1cccc(c1)C1CC(O)N2c3cc(C)c(C)cc3N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C3=NC(=O)NC(=O)C123"                                                                                                                                                                                                                                                                          
ZSI InChI            InChI                1.06  "InChI=1S/C38H46N10O17P2/c1-16-7-21-22(8-17(16)2)48-26(51)10-20(18-5-4-6-19(9-18)33(55)40-3)38(48)35(44-37(57)45-36(38)56)46(21)11-23(49)28(52)24(50)12-62-66(58,59)65-67(60,61)63-13-25-29(53)30(54)34(64-25)47-15-43-27-31(39)41-14-42-32(27)47/h4-9,14-15,20,23-26,28-30,34,49-54H,10-13H2,1-3H3,(H,40,55)(H,58,59)(H,60,61)(H2,39,41,42)(H,45,56,57)/t20-,23-,24+,25+,26+,28-,29+,30+,34+,38-/m0/s1" 
ZSI InChIKey         InChI                1.06  OFQIHTOYKCFYNP-CJJJTBNSSA-N                                                                                                                                                                                                                                                                                                                                                                              
ZSI SMILES_CANONICAL CACTVS               3.385 "CNC(=O)c1cccc(c1)[C@@H]2C[C@@H](O)N3c4cc(C)c(C)cc4N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)C8=NC(=O)NC(=O)[C@@]238"                                                                                                                                                                                                                           
ZSI SMILES           CACTVS               3.385 "CNC(=O)c1cccc(c1)[CH]2C[CH](O)N3c4cc(C)c(C)cc4N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O)n6cnc7c(N)ncnc67)C8=NC(=O)NC(=O)[C]238"                                                                                                                                                                                                                                         
ZSI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc2c(cc1C)N3[C@@H](C[C@H]([C@]34C(=O)NC(=O)N=C4N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O)O)O)c8cccc(c8)C(=O)NC)O"                                                                                                                                                                                                                               
ZSI SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc2c(cc1C)N3C(CC(C34C(=O)NC(=O)N=C4N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O)c8cccc(c8)C(=O)NC)O"                                                                                                                                                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           ZSI 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   12.01 
_pdbx_chem_comp_identifier.identifier        "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(1R,3S,3aS,13R)-1-hydroxy-10,11-dimethyl-3-[3-(methylcarbamoyl)phenyl]-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate (non-preferred name)" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZSI "Create component" 2023-03-29 RCSB 
ZSI "Initial release"  2025-02-05 RCSB 
# 
