data_A1IKV
# 
_chem_comp.id                                    A1IKV 
_chem_comp.name                                  "1-[(1~{S},3~{R},4~{R},7~{S})-7-[[(1~{R},3~{R},4~{R},7~{S})-7-[[(1~{R},3~{R},4~{R},7~{S})-3-(6-aminopurin-9-yl)-7-[[(1~{R},3~{R},4~{R},7~{S})-3-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-7-oxidanyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanyl-phosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanyl-phosphoryl]oxy-3-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanyl-phosphoryl]oxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-pyrimidine-2,4-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C44 H54 N13 O23 P3 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-14 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        1322.089 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IKV 
_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        9GFJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IKV N1  N1  N 0 1 N N N N N N 15.665 42.718 -9.455  8.008   4.867  -2.001 N1  A1IKV 1   
A1IKV C7  C1  C 0 1 N N R N N N 12.858 42.871 -0.054  -4.508  -2.100 -2.884 C7  A1IKV 2   
A1IKV C8  C2  C 0 1 N N N N N N 13.147 40.720 0.647   -2.270  -1.694 -2.381 C8  A1IKV 3   
A1IKV N2  N2  N 0 1 N N N N N N 15.021 44.897 -8.994  8.236   6.782  -0.673 N2  A1IKV 4   
A1IKV C9  C3  C 0 1 N N R N N N 13.479 40.924 -0.828  -2.927  -2.639 -1.327 C9  A1IKV 5   
A1IKV O1  O1  O 0 1 N N N N N N 9.592  43.319 -1.223  -4.954  1.290  0.815  O1  A1IKV 6   
A1IKV C1  C4  C 0 1 N N N N N N 11.513 46.950 -3.336  -8.810  6.478  1.615  C1  A1IKV 7   
A1IKV O5  O2  O 0 1 N N N N N N 14.018 40.157 -3.047  -0.864  -3.152 -0.178 O5  A1IKV 8   
A1IKV C5  C5  C 0 1 N N N N N N 9.230  43.425 0.162   -5.476  1.947  1.971  C5  A1IKV 9   
A1IKV C6  C6  C 0 1 N N S N N N 12.430 41.965 -1.203  -4.376  -2.032 -1.319 C6  A1IKV 10  
A1IKV N3  N3  N 0 1 N N N N N N 18.301 41.629 -1.208  4.717   -5.159 3.245  N3  A1IKV 11  
A1IKV C4  C7  C 0 1 N N R N N N 9.417  44.855 0.624   -4.998  3.400  1.992  C4  A1IKV 12  
A1IKV O4  O3  O 0 1 N N N N N N 12.802 42.036 1.104   -3.329  -1.353 -3.299 O4  A1IKV 13  
A1IKV C3  C8  C 0 1 N N R N N N 10.682 46.755 0.293   -5.234  5.622  1.336  C3  A1IKV 14  
A1IKV O3  O4  O 0 1 N N N N N N 11.080 41.458 -1.008  -4.406  -0.692 -0.824 O3  A1IKV 15  
A1IKV C2  C9  C 0 1 N N N N N N 11.139 46.488 -2.135  -7.668  5.752  1.556  C2  A1IKV 16  
A1IKV N4  N4  N 0 1 N N N N N N 17.670 43.379 0.256   4.788   -6.634 5.049  N4  A1IKV 17  
A1IKV N   N5  N 0 1 N N N N N N 11.088 47.284 -1.019  -6.477  6.395  1.402  N   A1IKV 18  
A1IKV C   C10 C 0 1 N N N N N N 11.580 46.095 -4.569  -10.142 5.796  1.792  C   A1IKV 19  
A1IKV O   O5  O 0 1 N N N N N N 10.735 45.336 0.255   -5.512  4.264  0.939  O   A1IKV 20  
A1IKV C10 C11 C 0 1 N N N N N N 13.574 39.735 -1.751  -2.219  -2.748 0.025  C10 A1IKV 21  
A1IKV C11 C12 C 0 1 N N S N N N 16.997 39.590 -2.984  2.800   -3.829 1.250  C11 A1IKV 22  
A1IKV C12 C13 C 0 1 N N R N N N 17.304 39.330 -1.519  3.486   -5.234 1.090  C12 A1IKV 23  
A1IKV C13 C14 C 0 1 N N N N N N 18.419 37.734 -2.746  4.242   -3.878 -0.646 C13 A1IKV 24  
A1IKV C14 C15 C 0 1 N N R N N N 18.370 39.095 -3.434  4.041   -3.059 0.667  C14 A1IKV 25  
A1IKV C15 C16 C 0 1 N N N N N N 18.686 39.154 -4.912  3.899   -1.544 0.511  C15 A1IKV 26  
A1IKV C16 C17 C 0 1 N N S N N N 17.782 40.846 -8.325  6.920   1.996  -1.979 C16 A1IKV 27  
A1IKV C17 C18 C 0 1 N N R N N N 18.009 41.790 -9.501  8.347   2.457  -1.507 C17 A1IKV 28  
A1IKV C18 C19 C 0 1 N N N N N N 18.413 39.676 -10.271 8.634   1.005  -3.306 C18 A1IKV 29  
A1IKV C19 C20 C 0 1 N N S N N N 17.270 39.749 -9.262  7.358   1.886  -3.485 C19 A1IKV 30  
A1IKV C20 C21 C 0 1 N N N N N N 16.788 38.432 -8.686  6.307   1.372  -4.470 C20 A1IKV 31  
A1IKV C21 C22 C 0 1 N N R N N N 16.608 41.789 -10.116 8.577   3.621  -2.521 C21 A1IKV 32  
A1IKV C22 C23 C 0 1 N N N N N N 14.670 42.276 -8.607  6.744   5.240  -2.368 C22 A1IKV 33  
A1IKV C23 C24 C 0 1 N N N N N N 13.852 43.105 -7.934  6.220   6.388  -1.888 C23 A1IKV 34  
A1IKV C24 C25 C 0 1 N N N N N N 12.784 42.621 -6.994  4.830   6.816  -2.281 C24 A1IKV 35  
A1IKV C25 C26 C 0 1 N N N N N N 14.019 44.530 -8.117  6.995   7.185  -1.011 C25 A1IKV 36  
A1IKV C26 C27 C 0 1 N N N N N N 15.863 44.064 -9.688  8.732   5.630  -1.162 C26 A1IKV 37  
A1IKV C27 C28 C 0 1 N N R N N N 18.564 40.187 -1.397  4.840   -4.929 1.803  C27 A1IKV 38  
A1IKV C28 C29 C 0 1 N N N N N N 18.514 42.547 -2.205  4.424   -4.118 4.075  C28 A1IKV 39  
A1IKV C29 C30 C 0 1 N N N N N N 18.335 43.865 -2.022  4.313   -4.344 5.405  C29 A1IKV 40  
A1IKV C30 C31 C 0 1 N N N N N N 18.571 44.892 -3.096  3.990   -3.213 6.348  C30 A1IKV 41  
A1IKV C31 C32 C 0 1 N N N N N N 17.898 44.266 -0.720  4.505   -5.652 5.895  C31 A1IKV 42  
A1IKV C32 C33 C 0 1 N N N N N N 17.864 42.049 0.050   4.889   -6.397 3.742  C32 A1IKV 43  
A1IKV C33 C34 C 0 1 N N R N N N 14.343 43.015 -0.378  -4.100  -3.591 -3.100 C33 A1IKV 44  
A1IKV C34 C35 C 0 1 Y N N N N N 14.888 43.781 -2.741  -5.665  -5.119 -1.841 C34 A1IKV 45  
A1IKV C35 C36 C 0 1 Y N N N N N 14.881 45.887 -2.508  -7.118  -5.623 -3.371 C35 A1IKV 46  
A1IKV C36 C37 C 0 1 Y N N N N N 14.923 47.293 -2.610  -8.171  -6.096 -4.171 C36 A1IKV 47  
A1IKV C37 C38 C 0 1 Y N N N N N 14.435 47.363 -0.348  -7.312  -4.901 -5.949 C37 A1IKV 48  
A1IKV C38 C39 C 0 1 Y N N N N N 14.602 45.363 -1.258  -6.172  -4.765 -3.957 C38 A1IKV 49  
A1IKV C39 C40 C 0 1 N N N N N N 9.205  45.237 2.086   -3.454  3.624  1.938  C39 A1IKV 50  
A1IKV C40 C41 C 0 1 N N R N N N 9.226  47.038 0.675   -4.555  5.501  2.768  C40 A1IKV 51  
A1IKV C41 C42 C 0 1 N N S N N N 8.512  45.892 -0.050  -5.324  4.231  3.286  C41 A1IKV 52  
A1IKV C42 C43 C 0 1 N N N N N N 11.436 48.634 -1.106  -6.436  7.737  1.310  C42 A1IKV 53  
A1IKV C43 C44 C 0 1 N N N N N N 11.858 48.338 -3.396  -8.732  7.883  1.516  C43 A1IKV 54  
A1IKV N10 N6  N 0 1 Y N N N N N 14.367 46.045 -0.133  -6.308  -4.434 -5.237 N10 A1IKV 55  
A1IKV N11 N7  N 0 1 N N N N N N 11.816 49.126 -2.315  -7.549  8.465  1.367  N11 A1IKV 56  
A1IKV N12 N8  N 0 1 N N N N N N 12.231 48.888 -4.556  -9.876  8.644  1.573  N12 A1IKV 57  
A1IKV N5  N9  N 0 1 N N N N N N 17.730 45.563 -0.436  4.397   -5.909 7.242  N5  A1IKV 58  
A1IKV N6  N10 N 0 1 Y N N N N N 14.608 43.997 -1.416  -5.271  -4.462 -2.968 N6  A1IKV 59  
A1IKV N7  N11 N 0 1 Y N N N N N 15.061 44.876 -3.439  -6.747  -5.802 -2.080 N7  A1IKV 60  
A1IKV N8  N12 N 0 1 N N N N N N 15.175 47.948 -3.748  -9.132  -6.943 -3.648 N8  A1IKV 61  
A1IKV N9  N13 N 0 1 Y N N N N N 14.692 48.012 -1.490  -8.224  -5.710 -5.441 N9  A1IKV 62  
A1IKV O10 O6  O 0 1 N N N N N N 19.519 42.660 -6.338  4.037   1.020  -1.271 O10 A1IKV 63  
A1IKV O11 O7  O 0 1 N N N N N N 19.058 40.563 -7.684  6.540   0.735  -1.426 O11 A1IKV 64  
A1IKV O12 O8  O 0 1 N N N N N N 18.830 41.043 -10.406 9.177   1.377  -2.023 O12 A1IKV 65  
A1IKV O13 O9  O 0 1 N N N N N N 16.682 37.419 -9.684  6.912   1.169  -5.749 O13 A1IKV 66  
A1IKV O14 O10 O 0 1 N N N N N N 16.176 40.445 -9.917  7.889   3.221  -3.723 O14 A1IKV 67  
A1IKV O15 O11 O 0 1 N N N N N N 13.353 45.395 -7.548  6.543   8.225  -0.565 O15 A1IKV 68  
A1IKV O16 O12 O 0 1 N N N N N N 16.708 44.490 -10.463 9.853   5.280  -0.849 O16 A1IKV 69  
A1IKV O17 O13 O 0 1 N N N N N N 19.211 39.984 -2.652  5.104   -3.536 1.541  O17 A1IKV 70  
A1IKV O18 O14 O 0 1 N N N N N N 17.684 41.209 0.931   5.151   -7.317 2.985  O18 A1IKV 71  
A1IKV O19 O15 O 0 1 N N N N N N 14.688 41.726 -0.872  -3.144  -3.879 -2.060 O19 A1IKV 72  
A1IKV O2  O16 O 0 1 N N N N N N 8.685  40.988 -1.641  -4.870  -1.100 1.623  O2  A1IKV 73  
A1IKV O20 O17 O 0 1 N N N N N N 9.109  46.668 2.052   -3.241  4.941  2.486  O20 A1IKV 74  
A1IKV O21 O18 O 0 1 N N N N N N 7.144  45.738 0.305   -4.731  3.673  4.460  O21 A1IKV 75  
A1IKV O22 O19 O 0 1 N N N N N N 11.392 49.329 -0.089  -5.360  8.296  1.173  O22 A1IKV 76  
A1IKV O6  O20 O 0 1 N N N N N N 13.738 37.987 -4.311  0.242   -2.136 1.851  O6  A1IKV 77  
A1IKV O7  O21 O 0 1 N N N N N N 15.943 38.719 -3.451  1.636   -3.690 0.432  O7  A1IKV 78  
A1IKV O8  O22 O 0 1 N N N N N N 17.760 37.971 -1.491  3.828   -5.221 -0.326 O8  A1IKV 79  
A1IKV O9  O23 O 0 1 N N N N N N 18.763 40.550 -5.230  5.035   -1.028 -0.185 O9  A1IKV 80  
A1IKV P   P1  P 0 1 N N R N N N 9.857  41.920 -1.889  -5.256  -0.254 0.472  P   A1IKV 81  
A1IKV P1  P2  P 0 1 N N R N N N 14.599 39.179 -4.124  0.177   -3.367 1.031  P1  A1IKV 82  
A1IKV P2  P3  P 0 1 N N R N N N 19.640 41.177 -6.362  5.220   0.534  -0.526 P2  A1IKV 83  
A1IKV S   S1  S 0 1 N N N N N N 10.508 42.121 -3.779  -7.324  -0.499 0.076  S   A1IKV 84  
A1IKV S1  S2  S 0 1 N N N N N N 14.996 40.201 -5.779  -0.466  -4.986 2.239  S1  A1IKV 85  
A1IKV S2  S3  S 0 1 N N N N N N 21.446 40.311 -6.466  5.419   1.632  1.276  S2  A1IKV 86  
A1IKV H1  H1  H 0 1 N N N N N N 12.310 43.823 0.005   -5.456  -1.788 -3.321 H1  A1IKV 87  
A1IKV H2  H2  H 0 1 N N N N N N 14.018 40.330 1.195   -1.887  -0.796 -1.897 H2  A1IKV 88  
A1IKV H3  H3  H 0 1 N N N N N N 12.300 40.029 0.766   -1.467  -2.212 -2.905 H3  A1IKV 89  
A1IKV H4  H4  H 0 1 N N N N N N 15.147 45.878 -9.140  8.772   7.321  -0.070 H4  A1IKV 90  
A1IKV H5  H5  H 0 1 N N N N N N 9.870  42.760 0.760   -6.565  1.923  1.941  H5  A1IKV 91  
A1IKV H6  H6  H 0 1 N N N N N N 8.177  43.133 0.289   -5.126  1.436  2.868  H6  A1IKV 92  
A1IKV H7  H7  H 0 1 N N N N N N 12.604 42.414 -2.192  -5.096  -2.674 -0.811 H7  A1IKV 93  
A1IKV H8  H8  H 0 1 N N N N N N 11.344 47.148 1.078   -4.538  6.085  0.636  H8  A1IKV 94  
A1IKV H9  H9  H 0 1 N N N N N N 10.867 45.447 -2.042  -7.702  4.675  1.630  H9  A1IKV 95  
A1IKV H10 H10 H 0 1 N N N N N N 11.913 46.705 -5.421  -10.365 5.703  2.855  H10 A1IKV 96  
A1IKV H11 H11 H 0 1 N N N N N N 12.292 45.273 -4.407  -10.920 6.387  1.308  H11 A1IKV 97  
A1IKV H12 H12 H 0 1 N N N N N N 10.584 45.680 -4.782  -10.105 4.805  1.340  H12 A1IKV 98  
A1IKV H13 H13 H 0 1 N N N N N N 14.291 39.009 -1.338  -2.239  -1.779 0.524  H13 A1IKV 99  
A1IKV H14 H14 H 0 1 N N N N N N 12.585 39.263 -1.840  -2.730  -3.486 0.644  H14 A1IKV 100 
A1IKV H15 H15 H 0 1 N N N N N N 16.834 40.655 -3.206  2.602   -3.576 2.292  H15 A1IKV 101 
A1IKV H16 H16 H 0 1 N N N N N N 16.496 39.593 -0.820  2.922   -6.097 1.442  H16 A1IKV 102 
A1IKV H17 H17 H 0 1 N N N N N N 19.458 37.409 -2.590  3.620   -3.471 -1.444 H17 A1IKV 103 
A1IKV H18 H18 H 0 1 N N N N N N 17.883 36.976 -3.335  5.291   -3.865 -0.943 H18 A1IKV 104 
A1IKV H19 H19 H 0 1 N N N N N N 19.646 38.658 -5.120  2.994   -1.321 -0.054 H19 A1IKV 105 
A1IKV H20 H20 H 0 1 N N N N N N 17.889 38.670 -5.495  3.836   -1.082 1.496  H20 A1IKV 106 
A1IKV H21 H21 H 0 1 N N N N N N 17.007 41.208 -7.633  6.160   2.761  -1.819 H21 A1IKV 107 
A1IKV H22 H22 H 0 1 N N N N N N 18.380 42.787 -9.220  8.460   2.690  -0.449 H22 A1IKV 108 
A1IKV H23 H23 H 0 1 N N N N N N 18.063 39.275 -11.234 8.366   -0.052 -3.310 H23 A1IKV 109 
A1IKV H24 H24 H 0 1 N N N N N N 19.234 39.050 -9.890  9.352   1.215  -4.097 H24 A1IKV 110 
A1IKV H25 H25 H 0 1 N N N N N N 17.500 38.099 -7.916  5.900   0.428  -4.108 H25 A1IKV 111 
A1IKV H26 H26 H 0 1 N N N N N N 15.799 38.585 -8.229  5.504   2.103  -4.560 H26 A1IKV 112 
A1IKV H27 H27 H 0 1 N N N N N N 16.680 42.023 -11.188 9.642   3.746  -2.717 H27 A1IKV 113 
A1IKV H28 H28 H 0 1 N N N N N N 14.542 41.212 -8.477  6.168   4.619  -3.038 H28 A1IKV 114 
A1IKV H29 H29 H 0 1 N N N N N N 12.251 43.484 -6.568  4.110   6.407  -1.571 H29 A1IKV 115 
A1IKV H30 H30 H 0 1 N N N N N N 12.073 41.986 -7.543  4.768   7.904  -2.274 H30 A1IKV 116 
A1IKV H31 H31 H 0 1 N N N N N N 13.246 42.039 -6.183  4.604   6.445  -3.280 H31 A1IKV 117 
A1IKV H32 H32 H 0 1 N N N N N N 19.185 39.806 -0.572  5.634   -5.550 1.389  H32 A1IKV 118 
A1IKV H33 H33 H 0 1 N N N N N N 18.838 42.196 -3.174  4.283   -3.125 3.676  H33 A1IKV 119 
A1IKV H34 H34 H 0 1 N N N N N N 18.355 45.895 -2.699  2.909   -3.131 6.460  H34 A1IKV 120 
A1IKV H35 H35 H 0 1 N N N N N N 19.620 44.845 -3.424  4.441   -3.411 7.321  H35 A1IKV 121 
A1IKV H36 H36 H 0 1 N N N N N N 17.910 44.686 -3.951  4.385   -2.281 5.947  H36 A1IKV 122 
A1IKV H37 H37 H 0 1 N N N N N N 14.902 43.254 0.538   -3.642  -3.719 -4.080 H37 A1IKV 123 
A1IKV H38 H38 H 0 1 N N N N N N 14.960 42.793 -3.172  -5.152  -5.083 -0.891 H38 A1IKV 124 
A1IKV H39 H39 H 0 1 N N N N N N 14.259 47.987 0.515   -7.392  -4.613 -6.986 H39 A1IKV 125 
A1IKV H40 H40 H 0 1 N N N N N N 8.279  44.791 2.478   -2.942  2.876  2.544  H40 A1IKV 126 
A1IKV H41 H41 H 0 1 N N N N N N 10.057 44.915 2.703   -3.102  3.582  0.908  H41 A1IKV 127 
A1IKV H42 H42 H 0 1 N N N N N N 8.869  48.043 0.405   -4.595  6.388  3.400  H42 A1IKV 128 
A1IKV H43 H43 H 0 1 N N N N N N 8.680  45.932 -1.136  -6.392  4.411  3.409  H43 A1IKV 129 
A1IKV H44 H44 H 0 1 N N N N N N 12.468 49.859 -4.596  -10.739 8.216  1.682  H44 A1IKV 130 
A1IKV H45 H45 H 0 1 N N N N N N 12.274 48.329 -5.384  -9.819  9.610  1.504  H45 A1IKV 131 
A1IKV H46 H46 H 0 1 N N N N N N 17.443 45.841 0.481   4.189   -5.189 7.858  H46 A1IKV 132 
A1IKV H47 H47 H 0 1 N N N N N N 17.891 46.254 -1.141  4.529   -6.810 7.576  H47 A1IKV 133 
A1IKV H48 H48 H 0 1 N N N N N N 15.151 48.933 -3.578  -9.083  -7.218 -2.719 H48 A1IKV 134 
A1IKV H49 H49 H 0 1 N N N N N N 16.080 47.690 -4.087  -9.855  -7.263 -4.210 H49 A1IKV 135 
A1IKV H50 H50 H 0 1 N N N N N N 16.378 36.612 -9.286  6.303   0.842  -6.425 H50 A1IKV 136 
A1IKV H51 H51 H 0 1 N N N N N N 6.770  45.013 -0.181  -4.918  4.169  5.269  H51 A1IKV 137 
A1IKV H52 H52 H 0 1 N N N N N N 10.665 40.883 -4.144  -7.529  0.314  -0.976 H52 A1IKV 138 
A1IKV H53 H53 H 0 1 N N N N N N 14.353 39.518 -6.679  -0.478  -6.019 1.378  H53 A1IKV 139 
A1IKV H54 H54 H 0 1 N N N N N N 22.002 40.962 -7.445  6.515   1.093  1.839  H54 A1IKV 140 
# 
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 
A1IKV C   C1  SING N N 1   
A1IKV C1  C2  DOUB N N 2   
A1IKV C2  N   SING N N 3   
A1IKV C3  N   SING N N 4   
A1IKV C3  O   SING N N 5   
A1IKV O   C4  SING N N 6   
A1IKV C5  C4  SING N N 7   
A1IKV O1  C5  SING N N 8   
A1IKV P   O1  SING N N 9   
A1IKV O2  P   DOUB N N 10  
A1IKV S   P   SING N N 11  
A1IKV O3  P   SING N N 12  
A1IKV C6  O3  SING N N 13  
A1IKV C6  C7  SING N N 14  
A1IKV C7  O4  SING N N 15  
A1IKV O4  C8  SING N N 16  
A1IKV C8  C9  SING N N 17  
A1IKV C9  C6  SING N N 18  
A1IKV C10 C9  SING N N 19  
A1IKV O5  C10 SING N N 20  
A1IKV P1  O5  SING N N 21  
A1IKV O6  P1  DOUB N N 22  
A1IKV S1  P1  SING N N 23  
A1IKV O7  P1  SING N N 24  
A1IKV C11 O7  SING N N 25  
A1IKV C11 C12 SING N N 26  
A1IKV C12 O8  SING N N 27  
A1IKV O8  C13 SING N N 28  
A1IKV C13 C14 SING N N 29  
A1IKV C14 C11 SING N N 30  
A1IKV C15 C14 SING N N 31  
A1IKV O9  C15 SING N N 32  
A1IKV P2  O9  SING N N 33  
A1IKV O10 P2  DOUB N N 34  
A1IKV S2  P2  SING N N 35  
A1IKV O11 P2  SING N N 36  
A1IKV C16 O11 SING N N 37  
A1IKV C16 C17 SING N N 38  
A1IKV C17 O12 SING N N 39  
A1IKV O12 C18 SING N N 40  
A1IKV C18 C19 SING N N 41  
A1IKV C19 C16 SING N N 42  
A1IKV C20 C19 SING N N 43  
A1IKV O13 C20 SING N N 44  
A1IKV O14 C19 SING N N 45  
A1IKV C21 O14 SING N N 46  
A1IKV C17 C21 SING N N 47  
A1IKV N1  C21 SING N N 48  
A1IKV N1  C22 SING N N 49  
A1IKV C22 C23 DOUB N N 50  
A1IKV C24 C23 SING N N 51  
A1IKV C23 C25 SING N N 52  
A1IKV O15 C25 DOUB N N 53  
A1IKV C25 N2  SING N N 54  
A1IKV N2  C26 SING N N 55  
A1IKV C26 N1  SING N N 56  
A1IKV O16 C26 DOUB N N 57  
A1IKV O17 C14 SING N N 58  
A1IKV C27 O17 SING N N 59  
A1IKV C12 C27 SING N N 60  
A1IKV N3  C27 SING N N 61  
A1IKV N3  C28 SING N N 62  
A1IKV C28 C29 DOUB N N 63  
A1IKV C30 C29 SING N N 64  
A1IKV C29 C31 SING N N 65  
A1IKV C31 N4  DOUB N N 66  
A1IKV N4  C32 SING N N 67  
A1IKV C32 N3  SING N N 68  
A1IKV O18 C32 DOUB N N 69  
A1IKV N5  C31 SING N N 70  
A1IKV O19 C9  SING N N 71  
A1IKV C33 O19 SING N N 72  
A1IKV C7  C33 SING N N 73  
A1IKV N6  C33 SING N N 74  
A1IKV N6  C34 SING Y N 75  
A1IKV C34 N7  DOUB Y N 76  
A1IKV N7  C35 SING Y N 77  
A1IKV C35 C36 DOUB Y N 78  
A1IKV N8  C36 SING N N 79  
A1IKV C36 N9  SING Y N 80  
A1IKV N9  C37 DOUB Y N 81  
A1IKV C37 N10 SING Y N 82  
A1IKV N10 C38 DOUB Y N 83  
A1IKV C38 N6  SING Y N 84  
A1IKV C35 C38 SING Y N 85  
A1IKV C4  C39 SING N N 86  
A1IKV C39 O20 SING N N 87  
A1IKV O20 C40 SING N N 88  
A1IKV C40 C3  SING N N 89  
A1IKV C41 C40 SING N N 90  
A1IKV C4  C41 SING N N 91  
A1IKV O21 C41 SING N N 92  
A1IKV N   C42 SING N N 93  
A1IKV C42 O22 DOUB N N 94  
A1IKV N11 C42 SING N N 95  
A1IKV C43 N11 DOUB N N 96  
A1IKV C1  C43 SING N N 97  
A1IKV N12 C43 SING N N 98  
A1IKV C7  H1  SING N N 99  
A1IKV C8  H2  SING N N 100 
A1IKV C8  H3  SING N N 101 
A1IKV N2  H4  SING N N 102 
A1IKV C5  H5  SING N N 103 
A1IKV C5  H6  SING N N 104 
A1IKV C6  H7  SING N N 105 
A1IKV C3  H8  SING N N 106 
A1IKV C2  H9  SING N N 107 
A1IKV C   H10 SING N N 108 
A1IKV C   H11 SING N N 109 
A1IKV C   H12 SING N N 110 
A1IKV C10 H13 SING N N 111 
A1IKV C10 H14 SING N N 112 
A1IKV C11 H15 SING N N 113 
A1IKV C12 H16 SING N N 114 
A1IKV C13 H17 SING N N 115 
A1IKV C13 H18 SING N N 116 
A1IKV C15 H19 SING N N 117 
A1IKV C15 H20 SING N N 118 
A1IKV C16 H21 SING N N 119 
A1IKV C17 H22 SING N N 120 
A1IKV C18 H23 SING N N 121 
A1IKV C18 H24 SING N N 122 
A1IKV C20 H25 SING N N 123 
A1IKV C20 H26 SING N N 124 
A1IKV C21 H27 SING N N 125 
A1IKV C22 H28 SING N N 126 
A1IKV C24 H29 SING N N 127 
A1IKV C24 H30 SING N N 128 
A1IKV C24 H31 SING N N 129 
A1IKV C27 H32 SING N N 130 
A1IKV C28 H33 SING N N 131 
A1IKV C30 H34 SING N N 132 
A1IKV C30 H35 SING N N 133 
A1IKV C30 H36 SING N N 134 
A1IKV C33 H37 SING N N 135 
A1IKV C34 H38 SING N N 136 
A1IKV C37 H39 SING N N 137 
A1IKV C39 H40 SING N N 138 
A1IKV C39 H41 SING N N 139 
A1IKV C40 H42 SING N N 140 
A1IKV C41 H43 SING N N 141 
A1IKV N12 H44 SING N N 142 
A1IKV N12 H45 SING N N 143 
A1IKV N5  H46 SING N N 144 
A1IKV N5  H47 SING N N 145 
A1IKV N8  H48 SING N N 146 
A1IKV N8  H49 SING N N 147 
A1IKV O13 H50 SING N N 148 
A1IKV O21 H51 SING N N 149 
A1IKV S   H52 SING N N 150 
A1IKV S1  H53 SING N N 151 
A1IKV S2  H54 SING N N 152 
# 
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 
A1IKV InChI            InChI                1.06  "InChI=1S/C44H54N13O23P3S3/c1-17-4-54(38(61)51-29(17)45)34-21-25(59)42(75-34,9-67-21)12-71-81(64,84)80-28-24-37(57-16-50-20-31(47)48-15-49-32(20)57)77-44(28,11-70-24)14-73-83(66,86)79-27-23-36(55-5-18(2)30(46)52-39(55)62)76-43(27,10-69-23)13-72-82(65,85)78-26-22-35(74-41(26,7-58)8-68-22)56-6-19(3)33(60)53-40(56)63/h4-6,15-16,21-28,34-37,58-59H,7-14H2,1-3H3,(H,64,84)(H,65,85)(H,66,86)(H2,45,51,61)(H2,46,52,62)(H2,47,48,49)(H,53,60,63)/t21?,22-,23+,24-,25-,26-,27+,28?,34?,35-,36+,37?,41-,42+,43+,44+,81+,82+,83+/m0/s1" 
A1IKV InChIKey         InChI                1.06  NZVZIQVDJJVXQQ-SSOWSIFGSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                               
A1IKV SMILES_CANONICAL CACTVS               3.385 "CC1=CN([C@@H]2O[C@]3(CO[C@@H]2[C@@H]3O)CO[P@](S)(=O)O[C@H]4[C@H]5OC[C@]4(CO[P@](S)(=O)O[C@H]6[C@H]7OC[C@]6(CO[P@](S)(=O)O[C@H]8[C@H]9OC[C@]8(CO)O[C@H]9N%10C=C(C)C(=O)NC%10=O)O[C@H]7N%11C=C(C)C(=NC%11=O)N)O[C@H]5n%12cnc%13c(N)ncnc%12%13)C(=O)N=C1N"                                                                                                                                                                                                                                                                                  
A1IKV SMILES           CACTVS               3.385 "CC1=CN([CH]2O[C]3(CO[CH]2[CH]3O)CO[P](S)(=O)O[CH]4[CH]5OC[C]4(CO[P](S)(=O)O[CH]6[CH]7OC[C]6(CO[P](S)(=O)O[CH]8[CH]9OC[C]8(CO)O[CH]9N%10C=C(C)C(=O)NC%10=O)O[CH]7N%11C=C(C)C(=NC%11=O)N)O[CH]5n%12cnc%13c(N)ncnc%12%13)C(=O)N=C1N"                                                                                                                                                                                                                                                                                                        
A1IKV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@@](O2)(CO3)CO)O[P@@](=O)(OC[C@]45CO[C@H]([C@@H]4O[P@@](=O)(OC[C@]67CO[C@H]([C@@H]6O[P@@](=O)(OC[C@]89CO[C@H]([C@@H]8O)[C@@H](O9)N1C=C(C(=NC1=O)N)C)S)[C@@H](O7)n1cnc2c1ncnc2N)S)[C@@H](O5)N1C=C(C(=NC1=O)N)C)S"                                                                                                                                                                                                                                                                                  
A1IKV SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=CN(C(=O)NC1=O)C2C3C(C(O2)(CO3)CO)OP(=O)(OCC45COC(C4OP(=O)(OCC67COC(C6OP(=O)(OCC89COC(C8O)C(O9)N1C=C(C(=NC1=O)N)C)S)C(O7)n1cnc2c1ncnc2N)S)C(O5)N1C=C(C(=NC1=O)N)C)S"                                                                                                                                                                                                                                                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1IKV 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "1-[(1~{S},3~{R},4~{R},7~{S})-7-[[(1~{R},3~{R},4~{R},7~{S})-7-[[(1~{R},3~{R},4~{R},7~{S})-3-(6-aminopurin-9-yl)-7-[[(1~{R},3~{R},4~{R},7~{S})-3-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-7-oxidanyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanyl-phosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanyl-phosphoryl]oxy-3-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanyl-phosphoryl]oxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-pyrimidine-2,4-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IKV "Create component" 2024-08-14 PDBE 
A1IKV "Initial release"  2025-08-20 RCSB 
# 
