data_A1IKQ
# 
_chem_comp.id                                    A1IKQ 
_chem_comp.name                                  "1-[(2R,4S,5R)-4-[[(1R,3R,4R,7S)-7-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphoryl]oxy-oxolan-2-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-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C40 H52 N13 O20 P3 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-12 
_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                        1224.032 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IKQ 
_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        9GF5 
_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 
A1IKQ N1  N1  N 0 1 N N N N N N 17.654 42.649 -0.130  -4.377  5.282  2.534  N1  A1IKQ 1   
A1IKQ C7  C1  C 0 1 N N R N N N 17.748 40.131 -2.429  -3.562  2.691  0.501  C7  A1IKQ 2   
A1IKQ C8  C2  C 0 1 N N N N N N 17.770 38.764 -1.745  -3.705  3.191  -0.970 C8  A1IKQ 3   
A1IKQ N2  N2  N 0 1 N N N N N N 17.143 44.352 1.437   -4.575  7.100  3.980  N2  A1IKQ 4   
A1IKQ C9  C3  C 0 1 N N R N N N 16.634 40.367 -0.540  -3.016  4.908  0.445  C9  A1IKQ 5   
A1IKQ O1  O1  O 0 1 N N N N N N 18.941 43.768 -5.105  -3.493  -1.720 -0.466 O1  A1IKQ 6   
A1IKQ C1  C4  C 0 1 N N N N N N 22.876 41.446 -11.924 -12.182 -3.750 -1.956 C1  A1IKQ 7   
A1IKQ O5  O2  O 0 1 N N N N N N 17.144 42.159 2.026   -4.855  7.319  1.805  O5  A1IKQ 8   
A1IKQ C5  C5  C 0 1 N N S N N N 19.109 42.386 -7.935  -6.348  -2.847 -1.053 C5  A1IKQ 9   
A1IKQ C6  C6  C 0 1 N N N N N N 18.091 40.202 -3.893  -3.419  1.180  0.697  C6  A1IKQ 10  
A1IKQ N3  N3  N 0 1 N N N N N N 17.278 46.567 0.852   -4.277  6.866  6.292  N3  A1IKQ 11  
A1IKQ C4  C7  C 0 1 N N N N N N 20.402 41.634 -8.237  -7.811  -3.117 -0.623 C4  A1IKQ 12  
A1IKQ O4  O3  O 0 1 N N N N N N 18.572 41.023 -1.621  -4.671  3.330  1.196  O4  A1IKQ 13  
A1IKQ C3  C8  C 0 1 N N R N N N 20.074 40.845 -9.488  -8.576  -2.970 -1.963 C3  A1IKQ 14  
A1IKQ O3  O4  O 0 1 N N N N N N 17.106 39.016 -0.493  -3.300  4.575  -0.944 O3  A1IKQ 15  
A1IKQ C2  C9  C 0 1 N N N N N N 21.726 41.581 -11.235 -11.024 -3.056 -1.991 C2  A1IKQ 16  
A1IKQ N4  N4  N 0 1 N N N N N N 10.129 47.163 -0.043  7.722   -6.690 1.146  N4  A1IKQ 17  
A1IKQ O19 O5  O 0 1 N N N N N N 24.733 40.004 -12.264 -13.167 -5.809 -1.819 O19 A1IKQ 18  
A1IKQ C39 C10 C 0 1 N N N N N N 23.639 40.226 -11.750 -12.136 -5.161 -1.852 C39 A1IKQ 19  
A1IKQ C   C11 C 0 1 N N N N N N 23.425 42.515 -12.820 -13.505 -3.032 -2.021 C   A1IKQ 20  
A1IKQ N12 N5  N 0 1 N N N N N N 23.087 39.299 -10.885 -10.941 -5.781 -1.789 N12 A1IKQ 21  
A1IKQ C38 C12 C 0 1 N N N N N N 21.913 39.423 -10.182 -9.802  -5.065 -1.826 C38 A1IKQ 22  
A1IKQ O18 O6  O 0 1 N N N N N N 21.493 38.539 -9.452  -8.731  -5.638 -1.769 O18 A1IKQ 23  
A1IKQ N   N6  N 0 1 N N N N N N 21.245 40.615 -10.369 -9.832  -3.723 -1.925 N   A1IKQ 24  
A1IKQ O17 O7  O 0 1 N N N N N N 19.126 41.612 -10.184 -7.670  -3.541 -2.932 O17 A1IKQ 25  
A1IKQ C36 C13 C 0 1 N N R N N N 18.256 42.235 -9.209  -6.346  -3.114 -2.571 C36 A1IKQ 26  
A1IKQ C37 C14 C 0 1 N N N N N N 17.738 43.544 -9.768  -5.336  -4.214 -2.904 C37 A1IKQ 27  
A1IKQ O16 O8  O 0 1 N N N N N N 16.531 43.350 -10.504 -5.256  -4.373 -4.322 O16 A1IKQ 28  
A1IKQ O   O9  O 0 1 N N N N N N 18.523 41.860 -6.690  -5.986  -1.491 -0.783 O   A1IKQ 29  
A1IKQ P   P1  P 0 1 N N R N N N 19.074 42.300 -5.272  -4.704  -1.086 0.101  P   A1IKQ 30  
A1IKQ S   S1  S 0 1 N N N N N N 20.928 41.501 -5.114  -4.982  -1.750 2.095  S   A1IKQ 31  
A1IKQ O2  O10 O 0 1 N N N N N N 18.092 41.578 -4.277  -4.527  0.515  0.089  O2  A1IKQ 32  
A1IKQ C16 C15 C 0 1 N N S N N N 16.357 40.624 -2.021  -2.343  3.579  0.946  C16 A1IKQ 33  
A1IKQ C10 C16 C 0 1 N N R N N N 17.898 41.217 -0.379  -4.422  4.749  1.170  C10 A1IKQ 34  
A1IKQ C15 C17 C 0 1 N N N N N N 17.279 43.026 1.165   -4.609  6.589  2.750  C15 A1IKQ 35  
A1IKQ C14 C18 C 0 1 N N N N N N 17.358 45.276 0.491   -4.310  6.328  5.027  C14 A1IKQ 36  
A1IKQ C12 C19 C 0 1 N N N N N N 17.722 44.919 -0.857  -4.068  4.952  4.835  C12 A1IKQ 37  
A1IKQ C13 C20 C 0 1 N N N N N N 17.943 45.979 -1.908  -3.771  4.057  6.009  C13 A1IKQ 38  
A1IKQ C11 C21 C 0 1 N N N N N N 17.848 43.606 -1.101  -4.106  4.449  3.578  C11 A1IKQ 39  
A1IKQ O6  O11 O 0 1 N N N N N N 15.278 39.802 -2.544  -1.157  3.256  0.216  O6  A1IKQ 40  
A1IKQ P1  P2  P 0 1 N N R N N N 13.889 40.427 -2.996  0.282   3.082  0.916  P1  A1IKQ 41  
A1IKQ O7  O12 O 0 1 N N N N N N 13.017 39.259 -3.322  0.188   2.074  1.996  O7  A1IKQ 42  
A1IKQ S1  S2  S 0 1 N N N N N N 14.182 41.799 -4.311  0.900   4.937  1.733  S1  A1IKQ 43  
A1IKQ O8  O13 O 0 1 N N N N N N 13.413 41.152 -1.689  1.356   2.594  -0.181 O8  A1IKQ 44  
A1IKQ C17 C22 C 0 1 N N N N N N 12.971 40.443 -0.522  2.703   2.249  0.149  C17 A1IKQ 45  
A1IKQ C18 C23 C 0 1 N N R N N N 12.762 41.365 0.648   3.448   1.831  -1.121 C18 A1IKQ 46  
A1IKQ C21 C24 C 0 1 N N S N N N 11.648 42.376 0.437   4.910   1.439  -0.791 C21 A1IKQ 47  
A1IKQ C20 C25 C 0 1 N N N N N N 12.013 43.425 1.474   5.623   1.680  -2.144 C20 A1IKQ 48  
A1IKQ C19 C26 C 0 1 N N R N N N 13.514 43.514 1.259   4.690   2.649  -2.895 C19 A1IKQ 49  
A1IKQ N7  N7  N 0 1 Y N N N N N 13.902 44.485 0.241   5.416   3.875  -3.235 N7  A1IKQ 50  
A1IKQ C35 C27 C 0 1 Y N N N N N 13.958 45.845 0.422   6.200   4.074  -4.344 C35 A1IKQ 51  
A1IKQ N11 N8  N 0 1 Y N N N N N 13.732 46.524 1.550   6.553   3.333  -5.388 N11 A1IKQ 52  
A1IKQ C34 C28 C 0 1 Y N N N N N 13.854 47.843 1.352   7.345   3.820  -6.320 C34 A1IKQ 53  
A1IKQ N10 N9  N 0 1 Y N N N N N 14.145 48.496 0.222   7.825   5.050  -6.270 N10 A1IKQ 54  
A1IKQ C33 C29 C 0 1 Y N N N N N 14.372 47.784 -0.904  7.526   5.865  -5.264 C33 A1IKQ 55  
A1IKQ N9  N10 N 0 1 N N N N N N 14.637 48.446 -2.038  8.033   7.152  -5.221 N9  A1IKQ 56  
A1IKQ C32 C30 C 0 1 Y N N N N N 14.287 46.380 -0.817  6.683   5.390  -4.245 C32 A1IKQ 57  
A1IKQ N8  N11 N 0 1 Y N N N N N 14.443 45.373 -1.758  6.179   5.916  -3.103 N8  A1IKQ 58  
A1IKQ C31 C31 C 0 1 Y N N N N N 14.201 44.275 -1.082  5.431   5.031  -2.512 C31 A1IKQ 59  
A1IKQ O9  O14 O 0 1 N N N N N N 13.928 42.204 0.849   3.594   2.954  -2.017 O9  A1IKQ 60  
A1IKQ O10 O15 O 0 1 N N N N N N 10.343 41.757 0.657   4.996   0.065  -0.407 O10 A1IKQ 61  
A1IKQ P2  P3  P 0 1 N N R N N N 9.035  42.091 -0.133  5.544   -0.411 1.030  P2  A1IKQ 62  
A1IKQ O11 O16 O 0 1 N N N N N N 7.931  41.137 0.171   4.772   0.259  2.100  O11 A1IKQ 63  
A1IKQ S2  S3  S 0 1 N N N N N N 9.366  42.415 -2.012  7.593   0.103  1.210  S2  A1IKQ 64  
A1IKQ O12 O17 O 0 1 N N N N N N 8.677  43.472 0.546   5.377   -2.007 1.167  O12 A1IKQ 65  
A1IKQ C22 C32 C 0 1 N N N N N N 8.361  43.718 1.935   5.676   -2.720 2.368  C22 A1IKQ 66  
A1IKQ C23 C33 C 0 1 N N R N N N 8.305  45.210 2.139   5.408   -4.212 2.155  C23 A1IKQ 67  
A1IKQ C26 C34 C 0 1 N N S N N N 7.287  45.924 1.256   5.712   -5.011 3.448  C26 A1IKQ 68  
A1IKQ O14 O18 O 0 1 N N N N N N 6.018  45.991 1.909   4.576   -5.030 4.314  O14 A1IKQ 69  
A1IKQ C25 C35 C 0 1 N N N N N N 7.893  47.315 1.108   6.009   -6.425 2.893  C25 A1IKQ 70  
A1IKQ C24 C36 C 0 1 N N R N N N 9.397  47.086 1.241   6.374   -6.182 1.416  C24 A1IKQ 71  
A1IKQ O13 O19 O 0 1 N N N N N N 9.580  45.784 1.780   6.333   -4.762 1.194  O13 A1IKQ 72  
A1IKQ C30 C37 C 0 1 N N N N N N 10.658 48.408 -0.426  8.783   -6.127 1.753  C30 A1IKQ 73  
A1IKQ O15 O20 O 0 1 N N N N N N 10.646 49.339 0.386   8.610   -5.197 2.523  O15 A1IKQ 74  
A1IKQ N5  N12 N 0 1 N N N N N N 11.219 48.528 -1.665  10.019  -6.569 1.526  N5  A1IKQ 75  
A1IKQ C29 C38 C 0 1 N N N N N N 11.297 47.462 -2.485  10.235  -7.579 0.694  C29 A1IKQ 76  
A1IKQ N6  N13 N 0 1 N N N N N N 11.834 47.637 -3.696  11.516  -8.028 0.468  N6  A1IKQ 77  
A1IKQ C28 C39 C 0 1 N N N N N N 10.808 46.178 -2.093  9.144   -8.190 0.041  C28 A1IKQ 78  
A1IKQ C27 C40 C 0 1 N N N N N N 10.233 46.074 -0.881  7.894   -7.733 0.286  C27 A1IKQ 79  
A1IKQ H22 H1  H 0 1 N N N N N N 17.223 38.016 -2.339  -3.053  2.619  -1.629 H22 A1IKQ 80  
A1IKQ H21 H2  H 0 1 N N N N N N 18.802 38.420 -1.583  -4.741  3.108  -1.298 H21 A1IKQ 81  
A1IKQ H2  H3  H 0 1 N N N N N N 15.809 40.629 0.139   -2.470  5.833  0.630  H2  A1IKQ 82  
A1IKQ H1  H4  H 0 1 N N N N N N 19.347 43.452 -7.802  -5.669  -3.531 -0.545 H1  A1IKQ 83  
A1IKQ H20 H5  H 0 1 N N N N N N 17.341 39.651 -4.480  -2.492  0.840  0.234  H20 A1IKQ 84  
A1IKQ H19 H6  H 0 1 N N N N N N 19.086 39.765 -4.066  -3.398  0.952  1.762  H19 A1IKQ 85  
A1IKQ H28 H7  H 0 1 N N N N N N 17.064 46.809 1.798   -4.449  7.812  6.422  H28 A1IKQ 86  
A1IKQ H27 H8  H 0 1 N N N N N N 17.432 47.286 0.174   -4.083  6.300  7.055  H27 A1IKQ 87  
A1IKQ H17 H9  H 0 1 N N N N N N 20.668 40.962 -7.408  -7.918  -4.124 -0.221 H17 A1IKQ 88  
A1IKQ H16 H10 H 0 1 N N N N N N 21.230 42.335 -8.421  -8.146  -2.374 0.101  H16 A1IKQ 89  
A1IKQ H   H11 H 0 1 N N N N N N 19.644 39.876 -9.195  -8.766  -1.920 -2.183 H   A1IKQ 90  
A1IKQ H15 H12 H 0 1 N N N N N N 21.152 42.487 -11.365 -11.040 -1.979 -2.070 H15 A1IKQ 91  
A1IKQ H13 H13 H 0 1 N N N N N N 24.368 42.170 -13.268 -13.812 -2.930 -3.062 H13 A1IKQ 92  
A1IKQ H12 H14 H 0 1 N N N N N N 22.699 42.734 -13.617 -14.256 -3.603 -1.475 H12 A1IKQ 93  
A1IKQ H14 H15 H 0 1 N N N N N N 23.610 43.426 -12.232 -13.405 -2.043 -1.574 H14 A1IKQ 94  
A1IKQ H51 H16 H 0 1 N N N N N N 23.596 38.448 -10.758 -10.901 -6.748 -1.717 H51 A1IKQ 95  
A1IKQ H11 H17 H 0 1 N N N N N N 17.404 41.575 -8.988  -6.092  -2.200 -3.108 H11 A1IKQ 96  
A1IKQ H49 H18 H 0 1 N N N N N N 17.543 44.237 -8.936  -4.356  -3.938 -2.514 H49 A1IKQ 97  
A1IKQ H48 H19 H 0 1 N N N N N N 18.499 43.976 -10.435 -5.656  -5.151 -2.451 H48 A1IKQ 98  
A1IKQ H50 H20 H 0 1 N N N N N N 16.228 44.184 -10.843 -4.633  -5.055 -4.607 H50 A1IKQ 99  
A1IKQ H18 H21 H 0 1 N N N N N N 21.298 41.908 -3.936  -6.098  -1.104 2.477  H18 A1IKQ 100 
A1IKQ H4  H22 H 0 1 N N N N N N 16.224 41.695 -2.233  -2.177  3.574  2.023  H4  A1IKQ 101 
A1IKQ H3  H23 H 0 1 N N N N N N 18.498 40.801 0.444   -5.193  5.258  0.592  H3  A1IKQ 102 
A1IKQ H24 H24 H 0 1 N N N N N N 17.781 46.973 -1.466  -3.785  4.644  6.927  H24 A1IKQ 103 
A1IKQ H26 H25 H 0 1 N N N N N N 18.973 45.910 -2.287  -4.526  3.273  6.069  H26 A1IKQ 104 
A1IKQ H25 H26 H 0 1 N N N N N N 17.236 45.827 -2.737  -2.787  3.605  5.882  H25 A1IKQ 105 
A1IKQ H23 H27 H 0 1 N N N N N N 18.112 43.287 -2.098  -3.925  3.398  3.406  H23 A1IKQ 106 
A1IKQ H29 H28 H 0 1 N N N N N N 13.478 41.366 -5.315  0.943   5.743  0.657  H29 A1IKQ 107 
A1IKQ H31 H29 H 0 1 N N N N N N 12.021 39.938 -0.751  3.200   3.111  0.595  H31 A1IKQ 108 
A1IKQ H30 H30 H 0 1 N N N N N N 13.729 39.693 -0.253  2.703   1.423  0.859  H30 A1IKQ 109 
A1IKQ H5  H31 H 0 1 N N N N N N 12.554 40.774 1.552   2.929   1.010  -1.615 H5  A1IKQ 110 
A1IKQ H7  H32 H 0 1 N N N N N N 11.714 42.805 -0.574  5.321   2.084  -0.015 H7  A1IKQ 111 
A1IKQ H33 H33 H 0 1 N N N N N N 11.768 43.092 2.493   6.600   2.137  -1.985 H33 A1IKQ 112 
A1IKQ H32 H34 H 0 1 N N N N N N 11.516 44.385 1.273   5.726   0.743  -2.693 H32 A1IKQ 113 
A1IKQ H6  H35 H 0 1 N N N N N N 13.992 43.774 2.215   4.317   2.175  -3.803 H6  A1IKQ 114 
A1IKQ H47 H36 H 0 1 N N N N N N 13.696 48.463 2.222   7.613   3.191  -7.156 H47 A1IKQ 115 
A1IKQ H45 H37 H 0 1 N N N N N N 14.624 49.430 -1.861  8.614   7.468  -5.931 H45 A1IKQ 116 
A1IKQ H46 H38 H 0 1 N N N N N N 15.540 48.180 -2.376  7.808   7.737  -4.481 H46 A1IKQ 117 
A1IKQ H44 H39 H 0 1 N N N N N N 14.234 43.292 -1.528  4.902   5.187  -1.583 H44 A1IKQ 118 
A1IKQ H34 H40 H 0 1 N N N N N N 8.472  41.660 -2.578  8.163   -0.566 0.192  H34 A1IKQ 119 
A1IKQ H36 H41 H 0 1 N N N N N N 7.387  43.270 2.182   6.725   -2.573 2.627  H36 A1IKQ 120 
A1IKQ H35 H42 H 0 1 N N N N N N 9.139  43.282 2.578   5.047   -2.350 3.177  H35 A1IKQ 121 
A1IKQ H8  H43 H 0 1 N N N N N N 8.077  45.424 3.194   4.379   -4.374 1.834  H8  A1IKQ 122 
A1IKQ H10 H44 H 0 1 N N N N N N 7.217  45.430 0.276   6.583   -4.604 3.961  H10 A1IKQ 123 
A1IKQ H39 H45 H 0 1 N N N N N N 5.657  45.116 1.992   4.717   -5.519 5.137  H39 A1IKQ 124 
A1IKQ H37 H46 H 0 1 N N N N N N 7.529  47.985 1.901   6.847   -6.875 3.424  H37 A1IKQ 125 
A1IKQ H38 H47 H 0 1 N N N N N N 7.649  47.744 0.125   5.125   -7.058 2.970  H38 A1IKQ 126 
A1IKQ H9  H48 H 0 1 N N N N N N 9.804  47.838 1.933   5.654   -6.682 0.768  H9  A1IKQ 127 
A1IKQ H42 H49 H 0 1 N N N N N N 12.164 48.540 -3.971  12.264  -7.606 0.918  H42 A1IKQ 128 
A1IKQ H43 H50 H 0 1 N N N N N N 11.906 46.865 -4.327  11.671  -8.766 -0.142 H43 A1IKQ 129 
A1IKQ H41 H51 H 0 1 N N N N N N 10.897 45.322 -2.746  9.304   -9.013 -0.640 H41 A1IKQ 130 
A1IKQ H40 H52 H 0 1 N N N N N N 9.846  45.119 -0.559  7.042   -8.187 -0.198 H40 A1IKQ 131 
# 
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 
A1IKQ C   C1  SING N N 1   
A1IKQ C1  C2  DOUB N N 2   
A1IKQ C2  N   SING N N 3   
A1IKQ C3  N   SING N N 4   
A1IKQ C3  C4  SING N N 5   
A1IKQ C4  C5  SING N N 6   
A1IKQ O   C5  SING N N 7   
A1IKQ P   O   SING N N 8   
A1IKQ O1  P   DOUB N N 9   
A1IKQ S   P   SING N N 10  
A1IKQ O2  P   SING N N 11  
A1IKQ C6  O2  SING N N 12  
A1IKQ C7  C6  SING N N 13  
A1IKQ C7  C8  SING N N 14  
A1IKQ C8  O3  SING N N 15  
A1IKQ O3  C9  SING N N 16  
A1IKQ C10 C9  SING N N 17  
A1IKQ O4  C10 SING N N 18  
A1IKQ C7  O4  SING N N 19  
A1IKQ N1  C10 SING N N 20  
A1IKQ N1  C11 SING N N 21  
A1IKQ C11 C12 DOUB N N 22  
A1IKQ C13 C12 SING N N 23  
A1IKQ C12 C14 SING N N 24  
A1IKQ C14 N2  DOUB N N 25  
A1IKQ N2  C15 SING N N 26  
A1IKQ C15 N1  SING N N 27  
A1IKQ O5  C15 DOUB N N 28  
A1IKQ N3  C14 SING N N 29  
A1IKQ C9  C16 SING N N 30  
A1IKQ C16 C7  SING N N 31  
A1IKQ O6  C16 SING N N 32  
A1IKQ P1  O6  SING N N 33  
A1IKQ O7  P1  DOUB N N 34  
A1IKQ S1  P1  SING N N 35  
A1IKQ O8  P1  SING N N 36  
A1IKQ C17 O8  SING N N 37  
A1IKQ C18 C17 SING N N 38  
A1IKQ C18 O9  SING N N 39  
A1IKQ O9  C19 SING N N 40  
A1IKQ C19 C20 SING N N 41  
A1IKQ C20 C21 SING N N 42  
A1IKQ C21 C18 SING N N 43  
A1IKQ O10 C21 SING N N 44  
A1IKQ P2  O10 SING N N 45  
A1IKQ O11 P2  DOUB N N 46  
A1IKQ S2  P2  SING N N 47  
A1IKQ O12 P2  SING N N 48  
A1IKQ C22 O12 SING N N 49  
A1IKQ C23 C22 SING N N 50  
A1IKQ C23 O13 SING N N 51  
A1IKQ O13 C24 SING N N 52  
A1IKQ C24 C25 SING N N 53  
A1IKQ C25 C26 SING N N 54  
A1IKQ C26 C23 SING N N 55  
A1IKQ O14 C26 SING N N 56  
A1IKQ N4  C24 SING N N 57  
A1IKQ N4  C27 SING N N 58  
A1IKQ C27 C28 DOUB N N 59  
A1IKQ C28 C29 SING N N 60  
A1IKQ C29 N5  DOUB N N 61  
A1IKQ N5  C30 SING N N 62  
A1IKQ C30 N4  SING N N 63  
A1IKQ O15 C30 DOUB N N 64  
A1IKQ N6  C29 SING N N 65  
A1IKQ N7  C19 SING N N 66  
A1IKQ N7  C31 SING Y N 67  
A1IKQ C31 N8  DOUB Y N 68  
A1IKQ N8  C32 SING Y N 69  
A1IKQ C32 C33 SING Y N 70  
A1IKQ N9  C33 SING N N 71  
A1IKQ C33 N10 DOUB Y N 72  
A1IKQ N10 C34 SING Y N 73  
A1IKQ C34 N11 DOUB Y N 74  
A1IKQ N11 C35 SING Y N 75  
A1IKQ C35 N7  SING Y N 76  
A1IKQ C32 C35 DOUB Y N 77  
A1IKQ C5  C36 SING N N 78  
A1IKQ C37 C36 SING N N 79  
A1IKQ O16 C37 SING N N 80  
A1IKQ C36 O17 SING N N 81  
A1IKQ O17 C3  SING N N 82  
A1IKQ N   C38 SING N N 83  
A1IKQ O18 C38 DOUB N N 84  
A1IKQ C38 N12 SING N N 85  
A1IKQ N12 C39 SING N N 86  
A1IKQ C1  C39 SING N N 87  
A1IKQ C39 O19 DOUB N N 88  
A1IKQ C8  H22 SING N N 89  
A1IKQ C8  H21 SING N N 90  
A1IKQ C9  H2  SING N N 91  
A1IKQ C5  H1  SING N N 92  
A1IKQ C6  H20 SING N N 93  
A1IKQ C6  H19 SING N N 94  
A1IKQ N3  H28 SING N N 95  
A1IKQ N3  H27 SING N N 96  
A1IKQ C4  H17 SING N N 97  
A1IKQ C4  H16 SING N N 98  
A1IKQ C3  H   SING N N 99  
A1IKQ C2  H15 SING N N 100 
A1IKQ C   H13 SING N N 101 
A1IKQ C   H12 SING N N 102 
A1IKQ C   H14 SING N N 103 
A1IKQ N12 H51 SING N N 104 
A1IKQ C36 H11 SING N N 105 
A1IKQ C37 H49 SING N N 106 
A1IKQ C37 H48 SING N N 107 
A1IKQ O16 H50 SING N N 108 
A1IKQ S   H18 SING N N 109 
A1IKQ C16 H4  SING N N 110 
A1IKQ C10 H3  SING N N 111 
A1IKQ C13 H24 SING N N 112 
A1IKQ C13 H26 SING N N 113 
A1IKQ C13 H25 SING N N 114 
A1IKQ C11 H23 SING N N 115 
A1IKQ S1  H29 SING N N 116 
A1IKQ C17 H31 SING N N 117 
A1IKQ C17 H30 SING N N 118 
A1IKQ C18 H5  SING N N 119 
A1IKQ C21 H7  SING N N 120 
A1IKQ C20 H33 SING N N 121 
A1IKQ C20 H32 SING N N 122 
A1IKQ C19 H6  SING N N 123 
A1IKQ C34 H47 SING N N 124 
A1IKQ N9  H45 SING N N 125 
A1IKQ N9  H46 SING N N 126 
A1IKQ C31 H44 SING N N 127 
A1IKQ S2  H34 SING N N 128 
A1IKQ C22 H36 SING N N 129 
A1IKQ C22 H35 SING N N 130 
A1IKQ C23 H8  SING N N 131 
A1IKQ C26 H10 SING N N 132 
A1IKQ O14 H39 SING N N 133 
A1IKQ C25 H37 SING N N 134 
A1IKQ C25 H38 SING N N 135 
A1IKQ C24 H9  SING N N 136 
A1IKQ N6  H42 SING N N 137 
A1IKQ N6  H43 SING N N 138 
A1IKQ C28 H41 SING N N 139 
A1IKQ C27 H40 SING N N 140 
# 
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 
A1IKQ InChI            InChI                1.06  "InChI=1S/C40H52N13O20P3S3/c1-17-8-52(38(58)48-32(17)42)36-30-31(40(70-36,13-63-30)14-66-76(62,79)71-20-6-27(67-22(20)10-54)51-9-18(2)35(56)49-39(51)59)73-75(61,78)65-12-24-21(7-28(69-24)53-16-46-29-33(43)44-15-45-34(29)53)72-74(60,77)64-11-23-19(55)5-26(68-23)50-4-3-25(41)47-37(50)57/h3-4,8-9,15-16,19-24,26-28,30-31,36,54-55H,5-7,10-14H2,1-2H3,(H,60,77)(H,61,78)(H,62,79)(H2,41,47,57)(H2,42,48,58)(H2,43,44,45)(H,49,56,59)/t19-,20-,21-,22+,23+,24+,26+,27+,28+,30+,31-,36+,40+,74+,75+,76+/m0/s1" 
A1IKQ InChIKey         InChI                1.06  LASMOYDWHKUTQQ-CXQZBYKISA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                                                       
A1IKQ SMILES_CANONICAL CACTVS               3.385 "CC1=CN([C@@H]2O[C@]3(CO[C@@H]2[C@@H]3O[P@@](S)(=O)OC[C@H]4O[C@H](C[C@@H]4O[P@@](S)(=O)OC[C@H]5O[C@H](C[C@@H]5O)N6C=CC(=NC6=O)N)n7cnc8c(N)ncnc78)CO[P@](S)(=O)O[C@H]9C[C@@H](O[C@@H]9CO)N%10C=C(C)C(=O)NC%10=O)C(=O)N=C1N"                                                                                                                                                                                                                                                                                        
A1IKQ SMILES           CACTVS               3.385 "CC1=CN([CH]2O[C]3(CO[CH]2[CH]3O[P](S)(=O)OC[CH]4O[CH](C[CH]4O[P](S)(=O)OC[CH]5O[CH](C[CH]5O)N6C=CC(=NC6=O)N)n7cnc8c(N)ncnc78)CO[P](S)(=O)O[CH]9C[CH](O[CH]9CO)N%10C=C(C)C(=O)NC%10=O)C(=O)N=C1N"                                                                                                                                                                                                                                                                                                                 
A1IKQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O[P@@](=O)(OC[C@]34CO[C@H]([C@@H]3O[P@@](=O)(OC[C@@H]5[C@H](C[C@@H](O5)n6cnc7c6ncnc7N)O[P@@](=O)(OC[C@@H]8[C@H](C[C@@H](O8)N9C=CC(=NC9=O)N)O)S)S)[C@@H](O4)N1C=C(C(=NC1=O)N)C)S"                                                                                                                                                                                                                                                                                     
A1IKQ SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)OP(=O)(OCC34COC(C3OP(=O)(OCC5C(CC(O5)n6cnc7c6ncnc7N)OP(=O)(OCC8C(CC(O8)N9C=CC(=NC9=O)N)O)S)S)C(O4)N1C=C(C(=NC1=O)N)C)S"                                                                                                                                                                                                                                                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1IKQ 
_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-[(2~{R},4~{S},5~{R})-4-[[(1~{R},3~{R},4~{R},7~{S})-7-[[(2~{R},3~{S},5~{R})-5-(6-aminopurin-9-yl)-3-[[(2~{R},3~{S},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphoryl]oxy-oxolan-2-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-5-(hydroxymethyl)oxolan-2-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 
A1IKQ "Create component" 2024-08-12 PDBE 
A1IKQ "Initial release"  2025-08-20 RCSB 
# 
