data_A1IKZ
# 
_chem_comp.id                                    A1IKZ 
_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-[[(2~{R},3~{S},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-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                               "C42 H52 N13 O22 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                        1280.052 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IKZ 
_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        9GFD 
_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 
A1IKZ N1  N1  N 0 1 N N N N N N 17.465 41.697 -0.492  -4.436 5.510  2.712  N1  A1IKZ 1   
A1IKZ C7  C1  C 0 1 N N R N N N 16.603 42.469 -8.406  -8.283 -2.318 -1.452 C7  A1IKZ 2   
A1IKZ C8  C2  C 0 1 N N S N N N 16.538 41.313 -7.414  -6.810 -1.990 -1.893 C8  A1IKZ 3   
A1IKZ N2  N2  N 0 1 N N N N N N 16.835 43.369 1.056   -4.502 7.159  4.359  N2  A1IKZ 4   
A1IKZ C9  C3  C 0 1 N N N N N N 17.688 39.350 -4.265  -3.695 1.612  0.384  C9  A1IKZ 5   
A1IKZ O1  O1  O 0 1 N N N N N N 15.300 38.159 -9.196  -6.578 -1.563 -5.722 O1  A1IKZ 6   
A1IKZ C1  C4  C 0 1 N N N N N N 12.560 43.466 -6.274  -6.387 -6.384 -1.324 C1  A1IKZ 7   
A1IKZ O5  O2  O 0 1 N N N N N N 17.658 40.746 -4.582  -4.827 1.092  -0.316 O5  A1IKZ 8   
A1IKZ C5  C5  C 0 1 N N N N N N 15.500 38.990 -8.060  -6.046 -1.665 -4.399 C5  A1IKZ 9   
A1IKZ C6  C6  C 0 1 N N N N N N 16.875 40.551 -9.622  -8.397 -1.048 -3.401 C6  A1IKZ 10  
A1IKZ N3  N3  N 0 1 N N N N N N 16.797 45.577 0.446   -4.254 6.636  6.629  N3  A1IKZ 11  
A1IKZ C4  C7  C 0 1 N N S N N N 15.901 40.396 -8.456  -7.171 -2.014 -3.423 C4  A1IKZ 12  
A1IKZ O4  O3  O 0 1 N N N N N N 18.339 42.924 -5.521  -3.908 -1.110 -1.138 O4  A1IKZ 13  
A1IKZ C3  C8  C 0 1 N N R N N N 15.134 42.536 -8.836  -8.537 -3.567 -2.353 C3  A1IKZ 14  
A1IKZ O3  O4  O 0 1 N N N N N N 17.882 40.914 -7.009  -6.379 -0.702 -1.450 O3  A1IKZ 15  
A1IKZ C2  C9  C 0 1 N N N N N N 13.370 42.759 -7.082  -6.817 -5.265 -1.944 C2  A1IKZ 16  
A1IKZ N4  N4  N 0 1 N N N N N N 9.918  46.739 -0.203  6.341  -6.714 1.844  N4  A1IKZ 17  
A1IKZ N   N5  N 0 1 N N N N N N 14.265 43.340 -7.958  -8.070 -4.782 -1.679 N   A1IKZ 18  
A1IKZ C   C10 C 0 1 N N N N N N 11.589 42.827 -5.320  -5.009 -6.927 -1.598 C   A1IKZ 19  
A1IKZ O   O5  O 0 1 N N N N N N 14.720 41.173 -8.794  -7.769 -3.332 -3.582 O   A1IKZ 20  
A1IKZ C10 C11 C 0 1 N N R N N N 17.465 39.201 -2.778  -3.750 3.141  0.380  C10 A1IKZ 21  
A1IKZ C11 C12 C 0 1 N N N N N N 17.640 37.848 -2.093  -3.841 3.830  -1.018 C11 A1IKZ 22  
A1IKZ C12 C13 C 0 1 N N R N N N 16.503 39.367 -0.812  -3.083 5.312  0.611  C12 A1IKZ 23  
A1IKZ C13 C14 C 0 1 N N R N N N 17.732 40.275 -0.755  -4.508 5.144  1.295  C13 A1IKZ 24  
A1IKZ C14 C15 C 0 1 N N N N N N 17.657 42.661 -1.448  -4.242 4.543  3.653  C14 A1IKZ 25  
A1IKZ C15 C16 C 0 1 N N N N N N 17.455 43.966 -1.209  -4.178 4.893  4.959  C15 A1IKZ 26  
A1IKZ C16 C17 C 0 1 N N N N N N 17.655 45.041 -2.240  -3.964 3.847  6.022  C16 A1IKZ 27  
A1IKZ C17 C18 C 0 1 N N N N N N 17.033 44.302 0.117   -4.314 6.253  5.309  C17 A1IKZ 28  
A1IKZ C18 C19 C 0 1 N N N N N N 17.056 42.053 0.793   -4.557 6.799  3.078  C18 A1IKZ 29  
A1IKZ C19 C20 C 0 1 N N S N N N 16.091 39.606 -2.255  -2.493 3.894  0.946  C19 A1IKZ 30  
A1IKZ C20 C21 C 0 1 N N N N N N 12.920 39.644 -0.834  2.485  2.391  0.040  C20 A1IKZ 31  
A1IKZ C21 C22 C 0 1 N N R N N N 12.725 40.842 0.059   3.228  2.095  -1.265 C21 A1IKZ 32  
A1IKZ C22 C23 C 0 1 N N N N N N 12.386 40.693 1.537   2.548  1.081  -2.237 C22 A1IKZ 33  
A1IKZ C23 C24 C 0 1 N N R N N N 11.995 42.798 0.709   4.821  1.296  -2.692 C23 A1IKZ 34  
A1IKZ C24 C25 C 0 1 N N S N N N 11.617 41.795 -0.377  4.635  1.407  -1.135 C24 A1IKZ 35  
A1IKZ C25 C26 C 0 1 N N N N N N 8.414  43.012 1.338   5.374  -2.250 2.600  C25 A1IKZ 36  
A1IKZ C26 C27 C 0 1 N N R N N N 8.376  44.456 1.776   4.805  -3.661 2.757  C26 A1IKZ 37  
A1IKZ C27 C28 C 0 1 N N R N N N 9.391  46.477 1.150   5.206  -5.888 2.264  C27 A1IKZ 38  
A1IKZ C28 C29 C 0 1 N N N N N N 7.888  46.711 1.276   5.161  -5.802 3.802  C28 A1IKZ 39  
A1IKZ C29 C30 C 0 1 N N S N N N 7.308  45.314 1.112   5.258  -4.286 4.101  C29 A1IKZ 40  
A1IKZ C30 C31 C 0 1 N N N N N N 9.966  45.758 -1.165  6.118  -7.895 1.202  C30 A1IKZ 41  
A1IKZ C31 C32 C 0 1 N N N N N N 10.441 46.010 -2.397  7.175  -8.649 0.818  C31 A1IKZ 42  
A1IKZ C32 C33 C 0 1 N N N N N N 10.889 47.337 -2.669  8.479  -8.190 1.096  C32 A1IKZ 43  
A1IKZ C33 C34 C 0 1 N N N N N N 10.358 48.036 -0.492  7.597  -6.300 2.090  C33 A1IKZ 44  
A1IKZ C34 C35 C 0 1 N N R N N N 13.471 43.011 0.376   4.507  2.807  -3.076 C34 A1IKZ 45  
A1IKZ C35 C36 C 0 1 Y N N N N N 14.019 43.540 -2.034  6.107  4.362  -1.896 C35 A1IKZ 46  
A1IKZ C36 C37 C 0 1 Y N N N N N 14.098 45.662 -2.026  7.650  4.631  -3.396 C36 A1IKZ 47  
A1IKZ C37 C38 C 0 1 Y N N N N N 14.208 47.043 -2.278  8.763  4.963  -4.187 C37 A1IKZ 48  
A1IKZ C38 C39 C 0 1 Y N N N N N 13.711 47.376 -0.041  7.908  3.650  -5.882 C38 A1IKZ 49  
A1IKZ C39 C40 C 0 1 Y N N N N N 13.788 45.281 -0.729  6.680  3.773  -3.943 C39 A1IKZ 50  
A1IKZ C40 C41 C 0 1 N N N N N N 14.373 44.711 -8.065  -8.877 -5.411 -0.806 C40 A1IKZ 51  
A1IKZ C41 C42 C 0 1 N N N N N N 12.626 44.911 -6.335  -7.246 -7.037 -0.407 C41 A1IKZ 52  
A1IKZ N10 N6  N 0 1 Y N N N N N 14.001 47.888 -1.242  8.845  4.452  -5.411 N10 A1IKZ 53  
A1IKZ N11 N7  N 0 1 Y N N N N N 13.582 46.092 0.313   6.848  3.312  -5.177 N11 A1IKZ 54  
A1IKZ N12 N8  N 0 1 N N N N N N 13.540 45.421 -7.237  -8.473 -6.529 -0.173 N12 A1IKZ 55  
A1IKZ N5  N9  N 0 1 N N N N N N 10.842 48.301 -1.735  8.647  -7.033 1.724  N5  A1IKZ 56  
A1IKZ N6  N10 N 0 1 N N N N N N 11.368 47.651 -3.873  9.571  -8.936 0.718  N6  A1IKZ 57  
A1IKZ N7  N11 N 0 1 Y N N N N N 13.722 43.909 -0.748  5.722  3.620  -2.973 N7  A1IKZ 58  
A1IKZ N8  N12 N 0 1 Y N N N N N 14.241 44.548 -2.842  7.237  4.956  -2.148 N8  A1IKZ 59  
A1IKZ N9  N13 N 0 1 N N N N N N 14.501 47.559 -3.475  9.750  5.803  -3.702 N9  A1IKZ 60  
A1IKZ O10 O6  O 0 1 N N N N N N 12.783 37.953 -3.335  -0.068 2.128  1.823  O10 A1IKZ 61  
A1IKZ O11 O7  O 0 1 N N N N N N 13.186 40.106 -2.163  1.165  2.851  -0.257 O11 A1IKZ 62  
A1IKZ O12 O8  O 0 1 N N N N N N 11.998 42.026 1.916   3.612  0.580  -3.071 O12 A1IKZ 63  
A1IKZ O13 O9  O 0 1 N N N N N N 10.329 41.171 -0.082  4.564  0.129  -0.500 O13 A1IKZ 64  
A1IKZ O14 O10 O 0 1 N N N N N N 7.925  40.540 -0.415  4.973  0.772  1.906  O14 A1IKZ 65  
A1IKZ O15 O11 O 0 1 N N N N N N 8.628  42.925 -0.089  4.932  -1.692 1.360  O15 A1IKZ 66  
A1IKZ O16 O12 O 0 1 N N N N N N 9.624  45.106 1.457   5.366  -4.549 1.766  O16 A1IKZ 67  
A1IKZ O17 O13 O 0 1 N N N N N N 6.065  45.180 1.803   4.371  -3.917 5.159  O17 A1IKZ 68  
A1IKZ O18 O14 O 0 1 N N N N N N 10.300 48.894 0.390   7.778  -5.237 2.662  O18 A1IKZ 69  
A1IKZ O19 O15 O 0 1 N N N N N N 13.889 41.706 -0.006  3.528  3.241  -2.111 O19 A1IKZ 70  
A1IKZ O2  O16 O 0 1 N N N N N N 17.302 41.920 -9.527  -9.038 -1.258 -2.106 O2  A1IKZ 71  
A1IKZ O20 O17 O 0 1 N N N N N N 15.152 45.257 -8.833  -9.986 -4.965 -0.585 O20 A1IKZ 72  
A1IKZ O21 O18 O 0 1 N N N N N N 11.939 45.676 -5.653  -6.881 -8.048 0.164  O21 A1IKZ 73  
A1IKZ O6  O19 O 0 1 N N N N N N 17.030 38.034 -0.806  -3.360 5.173  -0.812 O6  A1IKZ 74  
A1IKZ O7  O20 O 0 1 N N N N N N 18.300 40.140 -2.052  -4.835 3.749  1.138  O7  A1IKZ 75  
A1IKZ O8  O21 O 0 1 N N N N N N 16.910 41.171 1.639   -4.731 7.651  2.222  O8  A1IKZ 76  
A1IKZ O9  O22 O 0 1 N N N N N N 15.078 38.646 -2.659  -1.314 3.599  0.194  O9  A1IKZ 77  
A1IKZ P   P1  P 0 1 N N R N N N 18.537 41.440 -5.684  -5.092 -0.484 -0.507 P   A1IKZ 78  
A1IKZ P1  P2  P 0 1 N N R N N N 13.699 39.119 -3.261  0.101  3.256  0.881  P1  A1IKZ 79  
A1IKZ P2  P3  P 0 1 N N R N N N 8.974  41.552 -0.784  5.342  -0.216 0.867  P2  A1IKZ 80  
A1IKZ S   S1  S 0 1 N N N N N N 20.350 40.578 -5.717  -5.441 -1.378 1.383  S   A1IKZ 81  
A1IKZ S1  S2  S 0 1 N N N N N N 13.973 40.161 -4.895  0.806  4.956  1.933  S1  A1IKZ 82  
A1IKZ S2  S3  S 0 1 N N N N N N 9.230  41.962 -2.669  7.433  -0.139 0.529  S2  A1IKZ 83  
A1IKZ H1  H1  H 0 1 N N N N N N 17.001 43.407 -7.992  -8.457 -2.446 -0.384 H1  A1IKZ 84  
A1IKZ H2  H2  H 0 1 N N N N N N 15.866 41.520 -6.568  -6.107 -2.776 -1.617 H2  A1IKZ 85  
A1IKZ H23 H3  H 0 1 N N N N N N 16.893 38.826 -4.816  -3.705 1.250  1.412  H23 A1IKZ 86  
A1IKZ H22 H4  H 0 1 N N N N N N 18.665 38.926 -4.540  -2.780 1.280  -0.109 H22 A1IKZ 87  
A1IKZ H18 H5  H 0 1 N N N N N N 15.050 37.288 -8.911  -5.919 -1.343 -6.395 H18 A1IKZ 88  
A1IKZ H16 H6  H 0 1 N N N N N N 16.295 38.555 -7.436  -5.286 -2.445 -4.372 H16 A1IKZ 89  
A1IKZ H17 H7  H 0 1 N N N N N N 14.565 39.036 -7.483  -5.599 -0.712 -4.113 H17 A1IKZ 90  
A1IKZ H20 H8  H 0 1 N N N N N N 17.728 39.865 -9.515  -8.072 -0.012 -3.498 H20 A1IKZ 91  
A1IKZ H19 H9  H 0 1 N N N N N N 16.372 40.362 -10.582 -9.083 -1.306 -4.208 H19 A1IKZ 92  
A1IKZ H31 H10 H 0 1 N N N N N N 16.484 45.806 1.368   -4.117 5.971  7.321  H31 A1IKZ 93  
A1IKZ H30 H11 H 0 1 N N N N N N 16.934 46.301 -0.230  -4.348 7.572  6.866  H30 A1IKZ 94  
A1IKZ H   H12 H 0 1 N N N N N N 15.081 42.922 -9.865  -9.597 -3.652 -2.591 H   A1IKZ 95  
A1IKZ H15 H13 H 0 1 N N N N N N 13.318 41.681 -7.044  -6.176 -4.753 -2.646 H15 A1IKZ 96  
A1IKZ H12 H14 H 0 1 N N N N N N 11.043 43.610 -4.773  -4.299 -6.488 -0.897 H12 A1IKZ 97  
A1IKZ H13 H15 H 0 1 N N N N N N 10.875 42.208 -5.883  -5.015 -8.011 -1.478 H13 A1IKZ 98  
A1IKZ H14 H16 H 0 1 N N N N N N 12.138 42.196 -4.606  -4.715 -6.676 -2.617 H14 A1IKZ 99  
A1IKZ H25 H17 H 0 1 N N N N N N 17.129 37.054 -2.658  -3.209 3.308  -1.737 H25 A1IKZ 100 
A1IKZ H24 H18 H 0 1 N N N N N N 18.706 37.596 -1.989  -4.874 3.847  -1.364 H24 A1IKZ 101 
A1IKZ H3  H19 H 0 1 N N N N N N 15.728 39.593 -0.065  -2.490 6.174  0.917  H3  A1IKZ 102 
A1IKZ H4  H20 H 0 1 N N N N N N 18.425 39.885 0.005   -5.247 5.759  0.784  H4  A1IKZ 103 
A1IKZ H26 H21 H 0 1 N N N N N N 17.984 42.358 -2.432  -4.141 3.508  3.359  H26 A1IKZ 104 
A1IKZ H27 H22 H 0 1 N N N N N N 17.425 46.021 -1.798  -2.895 3.719  6.196  H27 A1IKZ 105 
A1IKZ H29 H23 H 0 1 N N N N N N 18.700 45.030 -2.583  -4.446 4.165  6.947  H29 A1IKZ 106 
A1IKZ H28 H24 H 0 1 N N N N N N 16.987 44.858 -3.094  -4.394 2.901  5.694  H28 A1IKZ 107 
A1IKZ H5  H25 H 0 1 N N N N N N 15.837 40.655 -2.468  -2.346 3.745  2.016  H5  A1IKZ 108 
A1IKZ H34 H26 H 0 1 N N N N N N 12.009 39.027 -0.831  2.428  1.483  0.639  H34 A1IKZ 109 
A1IKZ H33 H27 H 0 1 N N N N N N 13.769 39.046 -0.472  3.021  3.160  0.596  H33 A1IKZ 110 
A1IKZ H36 H28 H 0 1 N N N N N N 11.558 39.984 1.683   2.093  0.265  -1.675 H36 A1IKZ 111 
A1IKZ H35 H29 H 0 1 N N N N N N 13.262 40.358 2.112   1.797  1.586  -2.845 H35 A1IKZ 112 
A1IKZ H6  H30 H 0 1 N N N N N N 11.389 43.716 0.717   5.773  0.895  -3.039 H6  A1IKZ 113 
A1IKZ H7  H31 H 0 1 N N N N N N 11.730 42.178 -1.402  5.377  2.056  -0.670 H7  A1IKZ 114 
A1IKZ H39 H32 H 0 1 N N N N N N 7.458  42.531 1.591   5.028  -1.625 3.423  H39 A1IKZ 115 
A1IKZ H38 H33 H 0 1 N N N N N N 9.234  42.496 1.860   6.463  -2.294 2.610  H38 A1IKZ 116 
A1IKZ H8  H34 H 0 1 N N N N N N 8.217  44.486 2.864   3.717  -3.645 2.685  H8  A1IKZ 117 
A1IKZ H9  H35 H 0 1 N N N N N N 9.910  47.121 1.875   4.277  -6.317 1.889  H9  A1IKZ 118 
A1IKZ H41 H36 H 0 1 N N N N N N 7.635  47.131 2.261   4.221  -6.206 4.179  H41 A1IKZ 119 
A1IKZ H40 H37 H 0 1 N N N N N N 7.525  47.385 0.486   6.008  -6.332 4.239  H40 A1IKZ 120 
A1IKZ H10 H38 H 0 1 N N N N N N 7.215  45.058 0.046   6.283  -4.001 4.336  H10 A1IKZ 121 
A1IKZ H43 H39 H 0 1 N N N N N N 9.615  44.765 -0.926  5.110  -8.225 1.001  H43 A1IKZ 122 
A1IKZ H44 H40 H 0 1 N N N N N N 10.482 45.238 -3.151  7.022  -9.589 0.308  H44 A1IKZ 123 
A1IKZ H11 H41 H 0 1 N N N N N N 14.007 43.354 1.273   4.099  2.863  -4.085 H11 A1IKZ 124 
A1IKZ H47 H42 H 0 1 N N N N N N 14.066 42.509 -2.354  5.554  4.447  -0.973 H47 A1IKZ 125 
A1IKZ H50 H43 H 0 1 N N N N N N 13.561 48.096 0.750   8.014  3.257  -6.882 H50 A1IKZ 126 
A1IKZ H51 H44 H 0 1 N N N N N N 13.601 46.418 -7.293  -9.067 -6.970 0.454  H51 A1IKZ 127 
A1IKZ H45 H45 H 0 1 N N N N N N 11.680 48.583 -4.060  9.445  -9.782 0.259  H45 A1IKZ 128 
A1IKZ H46 H46 H 0 1 N N N N N N 11.416 46.955 -4.589  10.467 -8.618 0.910  H46 A1IKZ 129 
A1IKZ H48 H47 H 0 1 N N N N N N 14.523 48.557 -3.412  9.679  6.170  -2.807 H48 A1IKZ 130 
A1IKZ H49 H48 H 0 1 N N N N N N 15.395 47.224 -3.772  10.514 6.025  -4.258 H49 A1IKZ 131 
A1IKZ H42 H49 H 0 1 N N N N N N 5.728  44.300 1.682   4.560  -4.354 6.001  H42 A1IKZ 132 
A1IKZ H21 H50 H 0 1 N N N N N N 20.880 41.022 -4.616  -6.526 -0.722 1.832  H21 A1IKZ 133 
A1IKZ H32 H51 H 0 1 N N N N N N 13.219 39.532 -5.747  0.912  5.887  0.968  H32 A1IKZ 134 
A1IKZ H37 H52 H 0 1 N N N N N N 8.349  41.192 -3.235  7.621  -1.071 -0.422 H37 A1IKZ 135 
# 
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 
A1IKZ C   C1  SING N N 1   
A1IKZ C1  C2  DOUB N N 2   
A1IKZ C2  N   SING N N 3   
A1IKZ C3  N   SING N N 4   
A1IKZ C3  O   SING N N 5   
A1IKZ O   C4  SING N N 6   
A1IKZ C5  C4  SING N N 7   
A1IKZ O1  C5  SING N N 8   
A1IKZ C4  C6  SING N N 9   
A1IKZ C6  O2  SING N N 10  
A1IKZ O2  C7  SING N N 11  
A1IKZ C7  C3  SING N N 12  
A1IKZ C8  C7  SING N N 13  
A1IKZ C4  C8  SING N N 14  
A1IKZ O3  C8  SING N N 15  
A1IKZ P   O3  SING N N 16  
A1IKZ O4  P   DOUB N N 17  
A1IKZ S   P   SING N N 18  
A1IKZ O5  P   SING N N 19  
A1IKZ C9  O5  SING N N 20  
A1IKZ C10 C9  SING N N 21  
A1IKZ C10 C11 SING N N 22  
A1IKZ C11 O6  SING N N 23  
A1IKZ O6  C12 SING N N 24  
A1IKZ C13 C12 SING N N 25  
A1IKZ O7  C13 SING N N 26  
A1IKZ C10 O7  SING N N 27  
A1IKZ N1  C13 SING N N 28  
A1IKZ N1  C14 SING N N 29  
A1IKZ C14 C15 DOUB N N 30  
A1IKZ C16 C15 SING N N 31  
A1IKZ C15 C17 SING N N 32  
A1IKZ C17 N2  DOUB N N 33  
A1IKZ N2  C18 SING N N 34  
A1IKZ C18 N1  SING N N 35  
A1IKZ O8  C18 DOUB N N 36  
A1IKZ N3  C17 SING N N 37  
A1IKZ C12 C19 SING N N 38  
A1IKZ C19 C10 SING N N 39  
A1IKZ O9  C19 SING N N 40  
A1IKZ P1  O9  SING N N 41  
A1IKZ O10 P1  DOUB N N 42  
A1IKZ S1  P1  SING N N 43  
A1IKZ O11 P1  SING N N 44  
A1IKZ C20 O11 SING N N 45  
A1IKZ C21 C20 SING N N 46  
A1IKZ C21 C22 SING N N 47  
A1IKZ C22 O12 SING N N 48  
A1IKZ O12 C23 SING N N 49  
A1IKZ C24 C23 SING N N 50  
A1IKZ C21 C24 SING N N 51  
A1IKZ O13 C24 SING N N 52  
A1IKZ P2  O13 SING N N 53  
A1IKZ O14 P2  DOUB N N 54  
A1IKZ S2  P2  SING N N 55  
A1IKZ O15 P2  SING N N 56  
A1IKZ C25 O15 SING N N 57  
A1IKZ C26 C25 SING N N 58  
A1IKZ C26 O16 SING N N 59  
A1IKZ O16 C27 SING N N 60  
A1IKZ C27 C28 SING N N 61  
A1IKZ C28 C29 SING N N 62  
A1IKZ C29 C26 SING N N 63  
A1IKZ O17 C29 SING N N 64  
A1IKZ N4  C27 SING N N 65  
A1IKZ N4  C30 SING N N 66  
A1IKZ C30 C31 DOUB N N 67  
A1IKZ C31 C32 SING N N 68  
A1IKZ C32 N5  DOUB N N 69  
A1IKZ N5  C33 SING N N 70  
A1IKZ C33 N4  SING N N 71  
A1IKZ O18 C33 DOUB N N 72  
A1IKZ N6  C32 SING N N 73  
A1IKZ C23 C34 SING N N 74  
A1IKZ C34 O19 SING N N 75  
A1IKZ O19 C21 SING N N 76  
A1IKZ N7  C34 SING N N 77  
A1IKZ N7  C35 SING Y N 78  
A1IKZ C35 N8  DOUB Y N 79  
A1IKZ N8  C36 SING Y N 80  
A1IKZ C36 C37 DOUB Y N 81  
A1IKZ N9  C37 SING N N 82  
A1IKZ C37 N10 SING Y N 83  
A1IKZ N10 C38 DOUB Y N 84  
A1IKZ C38 N11 SING Y N 85  
A1IKZ N11 C39 DOUB Y N 86  
A1IKZ C39 N7  SING Y N 87  
A1IKZ C36 C39 SING Y N 88  
A1IKZ N   C40 SING N N 89  
A1IKZ O20 C40 DOUB N N 90  
A1IKZ C40 N12 SING N N 91  
A1IKZ N12 C41 SING N N 92  
A1IKZ C1  C41 SING N N 93  
A1IKZ C41 O21 DOUB N N 94  
A1IKZ C7  H1  SING N N 95  
A1IKZ C8  H2  SING N N 96  
A1IKZ C9  H23 SING N N 97  
A1IKZ C9  H22 SING N N 98  
A1IKZ O1  H18 SING N N 99  
A1IKZ C5  H16 SING N N 100 
A1IKZ C5  H17 SING N N 101 
A1IKZ C6  H20 SING N N 102 
A1IKZ C6  H19 SING N N 103 
A1IKZ N3  H31 SING N N 104 
A1IKZ N3  H30 SING N N 105 
A1IKZ C3  H   SING N N 106 
A1IKZ C2  H15 SING N N 107 
A1IKZ C   H12 SING N N 108 
A1IKZ C   H13 SING N N 109 
A1IKZ C   H14 SING N N 110 
A1IKZ C11 H25 SING N N 111 
A1IKZ C11 H24 SING N N 112 
A1IKZ C12 H3  SING N N 113 
A1IKZ C13 H4  SING N N 114 
A1IKZ C14 H26 SING N N 115 
A1IKZ C16 H27 SING N N 116 
A1IKZ C16 H29 SING N N 117 
A1IKZ C16 H28 SING N N 118 
A1IKZ C19 H5  SING N N 119 
A1IKZ C20 H34 SING N N 120 
A1IKZ C20 H33 SING N N 121 
A1IKZ C22 H36 SING N N 122 
A1IKZ C22 H35 SING N N 123 
A1IKZ C23 H6  SING N N 124 
A1IKZ C24 H7  SING N N 125 
A1IKZ C25 H39 SING N N 126 
A1IKZ C25 H38 SING N N 127 
A1IKZ C26 H8  SING N N 128 
A1IKZ C27 H9  SING N N 129 
A1IKZ C28 H41 SING N N 130 
A1IKZ C28 H40 SING N N 131 
A1IKZ C29 H10 SING N N 132 
A1IKZ C30 H43 SING N N 133 
A1IKZ C31 H44 SING N N 134 
A1IKZ C34 H11 SING N N 135 
A1IKZ C35 H47 SING N N 136 
A1IKZ C38 H50 SING N N 137 
A1IKZ N12 H51 SING N N 138 
A1IKZ N6  H45 SING N N 139 
A1IKZ N6  H46 SING N N 140 
A1IKZ N9  H48 SING N N 141 
A1IKZ N9  H49 SING N N 142 
A1IKZ O17 H42 SING N N 143 
A1IKZ S   H21 SING N N 144 
A1IKZ S1  H32 SING N N 145 
A1IKZ S2  H37 SING N N 146 
# 
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 
A1IKZ InChI            InChI                1.06  "InChI=1S/C42H52N13O22P3S3/c1-17-6-53(38(60)50-30(17)44)35-25-28(41(73-35,11-66-25)13-69-79(63,82)75-27-24-34(72-40(27,9-56)10-65-24)54-7-18(2)33(58)51-39(54)61)77-80(64,83)70-14-42-12-67-26(36(74-42)55-16-48-23-31(45)46-15-47-32(23)55)29(42)76-78(62,81)68-8-20-19(57)5-22(71-20)52-4-3-21(43)49-37(52)59/h3-4,6-7,15-16,19-20,22,24-29,34-36,56-57H,5,8-14H2,1-2H3,(H,62,81)(H,63,82)(H,64,83)(H2,43,49,59)(H2,44,50,60)(H2,45,46,47)(H,51,58,61)/t19-,20+,22-,24-,25+,26-,27-,28+,29?,34-,35+,36-,40-,41+,42+,78+,79+,80+/m0/s1" 
A1IKZ InChIKey         InChI                1.06  YGGSNWRUJSQEEQ-LYYFKHMFSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                              
A1IKZ SMILES_CANONICAL CACTVS               3.385 "CC1=CN([C@@H]2O[C@]3(CO[C@@H]2[C@@H]3O[P@@](S)(=O)OC[C@@]45CO[C@@H]([C@@H](O4)n6cnc7c(N)ncnc67)[C@@H]5O[P@@](S)(=O)OC[C@H]8O[C@H](C[C@@H]8O)N9C=CC(=NC9=O)N)CO[P@](S)(=O)O[C@H]%10[C@H]%11OC[C@]%10(CO)O[C@H]%11N%12C=C(C)C(=O)NC%12=O)C(=O)N=C1N"                                                                                                                                                                                                                                                                                      
A1IKZ SMILES           CACTVS               3.385 "CC1=CN([CH]2O[C]3(CO[CH]2[CH]3O[P](S)(=O)OC[C]45CO[CH]([CH](O4)n6cnc7c(N)ncnc67)[CH]5O[P](S)(=O)OC[CH]8O[CH](C[CH]8O)N9C=CC(=NC9=O)N)CO[P](S)(=O)O[CH]%10[CH]%11OC[C]%10(CO)O[CH]%11N%12C=C(C)C(=O)NC%12=O)C(=O)N=C1N"                                                                                                                                                                                                                                                                                                                  
A1IKZ 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@@H]8[C@H](C[C@@H](O8)N9C=CC(=NC9=O)N)O)S)[C@@H](O7)n1cnc2c1ncnc2N)S)[C@@H](O5)N1C=C(C(=NC1=O)N)C)S"                                                                                                                                                                                                                                                                                           
A1IKZ 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)(OCC8C(CC(O8)N9C=CC(=NC9=O)N)O)S)C(O7)n1cnc2c1ncnc2N)S)C(O5)N1C=C(C(=NC1=O)N)C)S"                                                                                                                                                                                                                                                                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1IKZ 
_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-[[(2~{R},3~{S},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-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 
A1IKZ "Create component" 2024-08-14 PDBE 
A1IKZ "Initial release"  2025-08-20 RCSB 
# 
