data_A1JK2
# 
_chem_comp.id                                    A1JK2 
_chem_comp.name                                  "[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{S})-5-[5-[[3-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]-1,3-thiazol-5-yl]methyl]phenoxy]methyl]-1,2,3-triazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H42 N12 O15 P2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-21 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        1008.868 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JK2 
_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        9S22 
_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 
A1JK2 C7  C1  C 0 1 Y N N N N N -4.045  5.004  21.634 -9.806  6.541  -0.485 C7  A1JK2 1   
A1JK2 C5  C2  C 0 1 Y N N N N N -5.513  3.378  21.031 -10.588 4.638  -1.518 C5  A1JK2 2   
A1JK2 C2  C3  C 0 1 N N N N N N -5.822  4.265  17.491 -9.381  0.973  -0.130 C2  A1JK2 3   
A1JK2 C3  C4  C 0 1 N N N N N N -6.791  4.138  18.653 -9.512  2.470  -0.241 C3  A1JK2 4   
A1JK2 C10 C5  C 0 1 Y N N N N N -4.704  3.288  23.152 -11.299 6.667  -2.339 C10 A1JK2 5   
A1JK2 C11 C6  C 0 1 N N N N N N -4.652  2.589  24.475 -12.110 7.464  -3.329 C11 A1JK2 6   
A1JK2 C14 C7  C 0 1 Y N N N N N -3.537  4.887  16.930 -8.482  -0.947 0.932  C14 A1JK2 7   
A1JK2 C16 C8  C 0 1 Y N N N N N -1.482  5.345  16.311 -8.846  -3.081 0.399  C16 A1JK2 8   
A1JK2 C17 C9  C 0 1 Y N N N N N -1.867  4.729  15.161 -8.016  -3.315 1.418  C17 A1JK2 9   
A1JK2 C18 C10 C 0 1 N N N N N N -1.078  4.448  13.964 -7.578  -4.671 1.909  C18 A1JK2 10  
A1JK2 C19 C11 C 0 1 Y N N N N N -0.368  3.113  13.982 -6.323  -5.086 1.186  C19 A1JK2 11  
A1JK2 C20 C12 C 0 1 Y N N N N N 0.978   3.019  13.636 -6.411  -5.794 0.001  C20 A1JK2 12  
A1JK2 C21 C13 C 0 1 Y N N N N N 1.607   1.787  13.573 -5.261  -6.176 -0.665 C21 A1JK2 13  
A1JK2 C22 C14 C 0 1 Y N N N N N 0.907   0.624  13.856 -4.022  -5.852 -0.148 C22 A1JK2 14  
A1JK2 C23 C15 C 0 1 Y N N N N N -0.437  0.714  14.203 -3.931  -5.142 1.040  C23 A1JK2 15  
A1JK2 C25 C16 C 0 1 N N N N N N -0.790  -1.693 14.170 -1.567  -5.249 0.811  C25 A1JK2 16  
A1JK2 C26 C17 C 0 1 Y N N N N N -0.900  -1.856 12.692 -0.316  -4.808 1.525  C26 A1JK2 17  
A1JK2 C27 C18 C 0 1 Y N N N N N 0.100   -2.025 11.773 -0.243  -4.115 2.685  C27 A1JK2 18  
A1JK2 C31 C19 C 0 1 N N S N N N -3.427  -1.604 12.338 1.381   -5.745 -0.070 C31 A1JK2 19  
A1JK2 C33 C20 C 0 1 N N R N N N -4.929  -2.437 10.741 3.688   -5.602 -0.208 C33 A1JK2 20  
A1JK2 C34 C21 C 0 1 N N N N N N -6.374  -2.040 10.543 4.842   -5.320 -1.172 C34 A1JK2 21  
A1JK2 C40 C22 C 0 1 N N N N N N -12.312 -2.559 9.622  7.476   2.125  -2.205 C40 A1JK2 22  
A1JK2 C41 C23 C 0 1 N N R N N N -13.375 -3.428 9.014  6.571   3.314  -1.877 C41 A1JK2 23  
A1JK2 C42 C24 C 0 1 N N S N N N -13.927 -2.925 7.683  7.259   4.628  -2.297 C42 A1JK2 24  
A1JK2 C44 C25 C 0 1 N N R N N N -15.225 -2.225 8.104  7.347   5.446  -0.986 C44 A1JK2 25  
A1JK2 C46 C26 C 0 1 N N R N N N -15.684 -3.131 9.250  6.252   4.781  -0.114 C46 A1JK2 26  
A1JK2 C48 C27 C 0 1 Y N N N N N -17.554 -3.100 10.937 6.186   6.080  2.058  C48 A1JK2 27  
A1JK2 C50 C28 C 0 1 Y N N N N N -19.096 -4.555 11.559 5.357   8.101  2.772  C50 A1JK2 28  
A1JK2 C52 C29 C 0 1 Y N N N N N -18.958 -2.604 12.800 6.437   6.802  4.345  C52 A1JK2 29  
A1JK2 C54 C30 C 0 1 Y N N N N N -17.910 -2.214 11.943 6.659   5.828  3.357  C54 A1JK2 30  
A1JK2 C56 C31 C 0 1 Y N N N N N -16.334 -1.287 10.861 7.186   4.116  2.134  C56 A1JK2 31  
A1JK2 C62 C32 C 0 1 N N S N N N -4.690  -3.549 11.768 3.391   -7.121 -0.140 C62 A1JK2 32  
A1JK2 C64 C33 C 0 1 N N R N N N -4.132  -2.796 12.989 1.909   -7.143 0.307  C64 A1JK2 33  
A1JK2 C66 C34 C 0 1 Y N N N N N -1.073  1.947  14.268 -5.087  -4.755 1.704  C66 A1JK2 34  
A1JK2 C8  C35 C 0 1 N N N N N N -3.299  6.253  21.276 -8.964  7.198  0.577  C8  A1JK2 35  
A1JK2 C9  C36 C 0 1 Y N N N N N -3.959  4.428  22.893 -10.537 7.311  -1.377 C9  A1JK2 36  
A1JK2 N12 N1  N 0 1 Y N N N N N -5.498  2.744  22.212 -11.298 5.346  -2.385 N12 A1JK2 37  
A1JK2 N13 N2  N 0 1 N N N N N N -4.593  4.767  17.813 -8.603  0.434  0.830  N13 A1JK2 38  
A1JK2 N15 N3  N 0 1 Y N N N N N -2.418  5.441  17.317 -9.073  -1.803 0.159  N15 A1JK2 39  
A1JK2 N28 N4  N 0 1 Y N N N N N -0.438  -2.125 10.534 1.058   -3.945 2.945  N28 A1JK2 40  
A1JK2 N29 N5  N 0 1 Y N N N N N -1.750  -2.027 10.629 1.745   -4.495 2.008  N29 A1JK2 41  
A1JK2 N30 N6  N 0 1 Y N N N N N -2.035  -1.862 11.941 0.962   -5.029 1.137  N30 A1JK2 42  
A1JK2 N47 N7  N 0 1 Y N N N N N -16.533 -2.498 10.247 6.533   4.983  1.310  N47 A1JK2 43  
A1JK2 N49 N8  N 0 1 Y N N N N N -18.113 -4.291 10.688 5.546   7.219  1.814  N49 A1JK2 44  
A1JK2 N51 N9  N 0 1 Y N N N N N -19.539 -3.804 12.574 5.784   7.909  4.007  N51 A1JK2 45  
A1JK2 N53 N10 N 0 1 N N N N N N -19.409 -1.854 13.818 6.880   6.609  5.642  N53 A1JK2 46  
A1JK2 N55 N11 N 0 1 Y N N N N N -17.128 -1.068 11.881 7.260   4.613  3.334  N55 A1JK2 47  
A1JK2 N6  N12 N 0 1 Y N N N N N -4.828  4.477  20.679 -9.854  5.223  -0.582 N6  A1JK2 48  
A1JK2 O1  O1  O 0 1 N N N N N N -6.149  4.011  16.332 -9.976  0.253  -0.903 O1  A1JK2 49  
A1JK2 O24 O2  O 0 1 N N N N N N -1.237  -0.369 14.481 -2.713  -4.823 1.551  O24 A1JK2 50  
A1JK2 O32 O3  O 0 1 N N N N N N -4.184  -1.284 11.187 2.457   -5.040 -0.711 O32 A1JK2 51  
A1JK2 O35 O4  O 0 1 N N N N N N -7.034  -3.105 9.840  5.103   -3.916 -1.206 O35 A1JK2 52  
A1JK2 O37 O5  O 0 1 N N N N N N -9.392  -2.369 10.218 6.352   -1.683 -1.810 O37 A1JK2 53  
A1JK2 O39 O6  O 0 1 N N N N N N -11.241 -2.620 8.656  6.791   0.908  -1.905 O39 A1JK2 54  
A1JK2 O43 O7  O 0 1 N N N N N N -14.133 -4.073 6.866  6.467   5.319  -3.266 O43 A1JK2 55  
A1JK2 O45 O8  O 0 1 N N N N N N -16.194 -2.209 7.060  7.044   6.823  -1.223 O45 A1JK2 56  
A1JK2 O57 O9  O 0 1 N N N N N N -14.503 -3.545 9.911  6.350   3.383  -0.458 O57 A1JK2 57  
A1JK2 O58 O10 O 0 1 N N N N N N -10.404 -0.313 9.258  8.707   -0.723 -1.142 O58 A1JK2 58  
A1JK2 O59 O11 O 0 1 N N N N N N -9.000  -1.916 7.815  7.897   -0.673 -3.532 O59 A1JK2 59  
A1JK2 O60 O12 O 0 1 N N N N N N -8.903  -4.720 9.466  7.554   -3.903 -1.811 O60 A1JK2 60  
A1JK2 O61 O13 O 0 1 N N N N N N -8.318  -3.911 11.841 5.902   -3.482 -3.673 O61 A1JK2 61  
A1JK2 O63 O14 O 0 1 N N N N N N -3.833  -4.560 11.236 4.225   -7.761 0.828  O63 A1JK2 62  
A1JK2 O65 O15 O 0 1 N N N N N N -3.258  -3.569 13.810 1.815   -7.350 1.717  O65 A1JK2 63  
A1JK2 P36 P1  P 0 1 N N N N N N -8.450  -3.647 10.387 6.256   -3.260 -2.118 P36 A1JK2 64  
A1JK2 P38 P2  P 0 1 N N N N N N -9.983  -1.695 8.902  7.447   -0.546 -2.128 P38 A1JK2 65  
A1JK2 S4  S1  S 0 1 N N N N N N -6.611  2.735  19.822 -10.616 2.879  -1.615 S4  A1JK2 66  
A1JK2 S67 S2  S 0 1 Y N N N N N -3.511  4.224  15.318 -7.528  -1.763 2.093  S67 A1JK2 67  
A1JK2 H1  H1  H 0 1 N N N N N N -6.706  5.062  19.244 -9.923  2.869  0.686  H1  A1JK2 68  
A1JK2 H2  H2  H 0 1 N N N N N N -7.801  4.070  18.223 -8.530  2.908  -0.421 H2  A1JK2 69  
A1JK2 H3  H3  H 0 1 N N N N N N -5.306  1.705  24.449 -11.504 7.671  -4.211 H3  A1JK2 70  
A1JK2 H4  H4  H 0 1 N N N N N N -3.619  2.274  24.683 -12.992 6.894  -3.619 H4  A1JK2 71  
A1JK2 H5  H5  H 0 1 N N N N N N -4.993  3.274  25.265 -12.419 8.404  -2.872 H5  A1JK2 72  
A1JK2 H6  H6  H 0 1 N N N N N N -0.485  5.742  16.430 -9.289  -3.873 -0.187 H6  A1JK2 73  
A1JK2 H7  H7  H 0 1 N N N N N N -0.321  5.239  13.858 -7.381  -4.623 2.980  H7  A1JK2 74  
A1JK2 H8  H8  H 0 1 N N N N N N -1.752  4.467  13.095 -8.366  -5.399 1.717  H8  A1JK2 75  
A1JK2 H9  H9  H 0 1 N N N N N N 1.537   3.916  13.415 -7.379  -6.048 -0.405 H9  A1JK2 76  
A1JK2 H10 H10 H 0 1 N N N N N N 2.651   1.732  13.301 -5.333  -6.728 -1.591 H10 A1JK2 77  
A1JK2 H11 H11 H 0 1 N N N N N N 1.398   -0.337 13.808 -3.124  -6.151 -0.669 H11 A1JK2 78  
A1JK2 H12 H12 H 0 1 N N N N N N -1.423  -2.435 14.680 -1.593  -4.807 -0.185 H12 A1JK2 79  
A1JK2 H13 H13 H 0 1 N N N N N N 0.255   -1.823 14.487 -1.573  -6.336 0.726  H13 A1JK2 80  
A1JK2 H14 H14 H 0 1 N N N N N N 1.155   -2.071 12.001 -1.073  -3.768 3.284  H14 A1JK2 81  
A1JK2 H15 H15 H 0 1 N N N N N N -3.449  -0.762 13.045 0.539   -5.839 -0.756 H15 A1JK2 82  
A1JK2 H16 H16 H 0 1 N N N N N N -4.528  -2.775 9.774  3.911   -5.210 0.784  H16 A1JK2 83  
A1JK2 H17 H17 H 0 1 N N N N N N -6.429  -1.113 9.953  5.734   -5.847 -0.834 H17 A1JK2 84  
A1JK2 H18 H18 H 0 1 N N N N N N -6.855  -1.883 11.520 4.574   -5.665 -2.171 H18 A1JK2 85  
A1JK2 H19 H19 H 0 1 N N N N N N -11.988 -2.956 10.595 7.733   2.146  -3.264 H19 A1JK2 86  
A1JK2 H20 H20 H 0 1 N N N N N N -12.671 -1.527 9.748  8.387   2.186  -1.610 H20 A1JK2 87  
A1JK2 H21 H21 H 0 1 N N N N N N -12.947 -4.427 8.846  5.619   3.209  -2.396 H21 A1JK2 88  
A1JK2 H22 H22 H 0 1 N N N N N N -13.233 -2.206 7.222  8.255   4.428  -2.690 H22 A1JK2 89  
A1JK2 H23 H23 H 0 1 N N N N N N -15.009 -1.214 8.479  8.329   5.339  -0.526 H23 A1JK2 90  
A1JK2 H24 H24 H 0 1 N N N N N N -16.204 -4.001 8.822  5.267   5.172  -0.371 H24 A1JK2 91  
A1JK2 H25 H25 H 0 1 N N N N N N -19.599 -5.501 11.424 4.831   9.015  2.540  H25 A1JK2 92  
A1JK2 H26 H26 H 0 1 N N N N N N -15.589 -0.577 10.533 7.584   3.158  1.835  H26 A1JK2 93  
A1JK2 H27 H27 H 0 1 N N N N N N -5.661  -3.986 12.042 3.509   -7.585 -1.120 H27 A1JK2 94  
A1JK2 H28 H28 H 0 1 N N N N N N -4.977  -2.422 13.585 1.360   -7.916 -0.231 H28 A1JK2 95  
A1JK2 H29 H29 H 0 1 N N N N N N -2.117  2.001  14.541 -5.019  -4.198 2.626  H29 A1JK2 96  
A1JK2 H30 H30 H 0 1 N N N N N N -3.534  6.537  20.239 -9.561  7.342  1.477  H30 A1JK2 97  
A1JK2 H31 H31 H 0 1 N N N N N N -3.597  7.065  21.955 -8.108  6.562  0.807  H31 A1JK2 98  
A1JK2 H32 H32 H 0 1 N N N N N N -2.218  6.074  21.371 -8.612  8.164  0.216  H32 A1JK2 99  
A1JK2 H33 H33 H 0 1 N N N N N N -3.326  4.858  23.655 -10.513 8.389  -1.322 H33 A1JK2 100 
A1JK2 H34 H34 H 0 1 N N N N N N -4.447  5.069  18.755 -8.127  1.010  1.448  H34 A1JK2 101 
A1JK2 H35 H35 H 0 1 N N N N N N -20.155 -2.333 14.281 7.350   5.794  5.878  H35 A1JK2 102 
A1JK2 H36 H36 H 0 1 N N N N N N -18.665 -1.690 14.466 6.720   7.289  6.315  H36 A1JK2 103 
A1JK2 H37 H37 H 0 1 N N N N N N -13.294 -4.457 6.642  6.824   6.180  -3.523 H37 A1JK2 104 
A1JK2 H38 H38 H 0 1 N N N N N N -16.979 -1.768 7.363  7.652   7.259  -1.836 H38 A1JK2 105 
A1JK2 H39 H39 H 0 1 N N N N N N -9.954  0.309  8.699  8.486   -0.651 -0.204 H39 A1JK2 106 
A1JK2 H40 H40 H 0 1 N N N N N N -8.560  -4.811 12.023 5.063   -3.086 -3.946 H40 A1JK2 107 
A1JK2 H41 H41 H 0 1 N N N N N N -3.699  -5.238 11.888 4.076   -8.714 0.907  H41 A1JK2 108 
A1JK2 H42 H42 H 0 1 N N N N N N -2.956  -3.039 14.539 2.134   -8.214 2.010  H42 A1JK2 109 
# 
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 
A1JK2 O43 C42 SING N N 1   
A1JK2 O45 C44 SING N N 2   
A1JK2 C42 C44 SING N N 3   
A1JK2 C42 C41 SING N N 4   
A1JK2 O59 P38 DOUB N N 5   
A1JK2 C44 C46 SING N N 6   
A1JK2 O39 P38 SING N N 7   
A1JK2 O39 C40 SING N N 8   
A1JK2 P38 O58 SING N N 9   
A1JK2 P38 O37 SING N N 10  
A1JK2 C41 C40 SING N N 11  
A1JK2 C41 O57 SING N N 12  
A1JK2 C46 O57 SING N N 13  
A1JK2 C46 N47 SING N N 14  
A1JK2 O60 P36 DOUB N N 15  
A1JK2 O35 P36 SING N N 16  
A1JK2 O35 C34 SING N N 17  
A1JK2 O37 P36 SING N N 18  
A1JK2 N47 C56 SING Y N 19  
A1JK2 N47 C48 SING Y N 20  
A1JK2 P36 O61 SING N N 21  
A1JK2 N28 N29 DOUB Y N 22  
A1JK2 N28 C27 SING Y N 23  
A1JK2 C34 C33 SING N N 24  
A1JK2 N29 N30 SING Y N 25  
A1JK2 N49 C48 DOUB Y N 26  
A1JK2 N49 C50 SING Y N 27  
A1JK2 C33 O32 SING N N 28  
A1JK2 C33 C62 SING N N 29  
A1JK2 C56 N55 DOUB Y N 30  
A1JK2 C48 C54 SING Y N 31  
A1JK2 O32 C31 SING N N 32  
A1JK2 O63 C62 SING N N 33  
A1JK2 C50 N51 DOUB Y N 34  
A1JK2 C62 C64 SING N N 35  
A1JK2 C27 C26 DOUB Y N 36  
A1JK2 N55 C54 SING Y N 37  
A1JK2 N30 C31 SING N N 38  
A1JK2 N30 C26 SING Y N 39  
A1JK2 C54 C52 DOUB Y N 40  
A1JK2 C31 C64 SING N N 41  
A1JK2 N51 C52 SING Y N 42  
A1JK2 C26 C25 SING N N 43  
A1JK2 C52 N53 SING N N 44  
A1JK2 C64 O65 SING N N 45  
A1JK2 C21 C20 DOUB Y N 46  
A1JK2 C21 C22 SING Y N 47  
A1JK2 C20 C19 SING Y N 48  
A1JK2 C22 C23 DOUB Y N 49  
A1JK2 C18 C19 SING N N 50  
A1JK2 C18 C17 SING N N 51  
A1JK2 C19 C66 DOUB Y N 52  
A1JK2 C25 O24 SING N N 53  
A1JK2 C23 C66 SING Y N 54  
A1JK2 C23 O24 SING N N 55  
A1JK2 C17 S67 SING Y N 56  
A1JK2 C17 C16 DOUB Y N 57  
A1JK2 S67 C14 SING Y N 58  
A1JK2 C16 N15 SING Y N 59  
A1JK2 O1  C2  DOUB N N 60  
A1JK2 C14 N15 DOUB Y N 61  
A1JK2 C14 N13 SING N N 62  
A1JK2 C2  N13 SING N N 63  
A1JK2 C2  C3  SING N N 64  
A1JK2 C3  S4  SING N N 65  
A1JK2 S4  C5  SING N N 66  
A1JK2 N6  C5  DOUB Y N 67  
A1JK2 N6  C7  SING Y N 68  
A1JK2 C5  N12 SING Y N 69  
A1JK2 C8  C7  SING N N 70  
A1JK2 C7  C9  DOUB Y N 71  
A1JK2 N12 C10 DOUB Y N 72  
A1JK2 C9  C10 SING Y N 73  
A1JK2 C10 C11 SING N N 74  
A1JK2 C3  H1  SING N N 75  
A1JK2 C3  H2  SING N N 76  
A1JK2 C11 H3  SING N N 77  
A1JK2 C11 H4  SING N N 78  
A1JK2 C11 H5  SING N N 79  
A1JK2 C16 H6  SING N N 80  
A1JK2 C18 H7  SING N N 81  
A1JK2 C18 H8  SING N N 82  
A1JK2 C20 H9  SING N N 83  
A1JK2 C21 H10 SING N N 84  
A1JK2 C22 H11 SING N N 85  
A1JK2 C25 H12 SING N N 86  
A1JK2 C25 H13 SING N N 87  
A1JK2 C27 H14 SING N N 88  
A1JK2 C31 H15 SING N N 89  
A1JK2 C33 H16 SING N N 90  
A1JK2 C34 H17 SING N N 91  
A1JK2 C34 H18 SING N N 92  
A1JK2 C40 H19 SING N N 93  
A1JK2 C40 H20 SING N N 94  
A1JK2 C41 H21 SING N N 95  
A1JK2 C42 H22 SING N N 96  
A1JK2 C44 H23 SING N N 97  
A1JK2 C46 H24 SING N N 98  
A1JK2 C50 H25 SING N N 99  
A1JK2 C56 H26 SING N N 100 
A1JK2 C62 H27 SING N N 101 
A1JK2 C64 H28 SING N N 102 
A1JK2 C66 H29 SING N N 103 
A1JK2 C8  H30 SING N N 104 
A1JK2 C8  H31 SING N N 105 
A1JK2 C8  H32 SING N N 106 
A1JK2 C9  H33 SING N N 107 
A1JK2 N13 H34 SING N N 108 
A1JK2 N53 H35 SING N N 109 
A1JK2 N53 H36 SING N N 110 
A1JK2 O43 H37 SING N N 111 
A1JK2 O45 H38 SING N N 112 
A1JK2 O58 H39 SING N N 113 
A1JK2 O61 H40 SING N N 114 
A1JK2 O63 H41 SING N N 115 
A1JK2 O65 H42 SING N N 116 
# 
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 
A1JK2 InChI            InChI                1.06  "InChI=1S/C36H42N12O15P2S2/c1-17-6-18(2)44-36(43-17)66-14-25(49)45-35-38-10-22(67-35)8-19-4-3-5-21(7-19)58-11-20-9-42-46-48(20)34-30(53)28(51)24(62-34)13-60-65(56,57)63-64(54,55)59-12-23-27(50)29(52)33(61-23)47-16-41-26-31(37)39-15-40-32(26)47/h3-7,9-10,15-16,23-24,27-30,33-34,50-53H,8,11-14H2,1-2H3,(H,54,55)(H,56,57)(H2,37,39,40)(H,38,45,49)/t23-,24-,27-,28-,29-,30-,33-,34+/m1/s1" 
A1JK2 InChIKey         InChI                1.06  VWUSCXRJWMSCLR-OBJNIKSESA-N                                                                                                                                                                                                                                                                                                                                                                      
A1JK2 SMILES_CANONICAL CACTVS               3.385 "Cc1cc(C)nc(SCC(=O)Nc2sc(Cc3cccc(OCc4cnnn4[C@H]5O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)[C@@H](O)[C@H]5O)c3)cn2)n1"                                                                                                                                                                                                                                       
A1JK2 SMILES           CACTVS               3.385 "Cc1cc(C)nc(SCC(=O)Nc2sc(Cc3cccc(OCc4cnnn4[CH]5O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]6O[CH]([CH](O)[CH]6O)n7cnc8c(N)ncnc78)[CH](O)[CH]5O)c3)cn2)n1"                                                                                                                                                                                                                                                 
A1JK2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3cccc(c3)OCc4cnnn4[C@@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)n7cnc8c7ncnc8N)O)O)O)O)C"                                                                                                                                                                                                                                      
A1JK2 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3cccc(c3)OCc4cnnn4C5C(C(C(O5)COP(=O)(O)OP(=O)(O)OCC6C(C(C(O6)n7cnc8c7ncnc8N)O)O)O)O)C"                                                                                                                                                                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1JK2 
_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        "[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{S})-5-[5-[[3-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]-1,3-thiazol-5-yl]methyl]phenoxy]methyl]-1,2,3-triazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JK2 "Create component" 2025-07-21 PDBE 
A1JK2 "Initial release"  2025-11-12 RCSB 
# 
