data_A1JK7
# 
_chem_comp.id                                    A1JK7 
_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]-3-(2-methoxyethyl)-1$l^{4},2,3-triazacyclopenta-1,4-dien-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                               "C39 H49 N12 O16 P2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_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                        1067.955 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JK7 
_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        9S1Z 
_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 
A1JK7 C7   C1  C 0 1 Y N N N N N 14.962 22.778 17.518 16.256  -3.180 2.614  C7   A1JK7 1   
A1JK7 C5   C2  C 0 1 Y N N N N N 14.614 21.944 15.437 14.557  -2.348 1.302  C5   A1JK7 2   
A1JK7 C3   C3  C 0 1 N N N N N N 16.682 20.328 14.567 12.810  -1.006 -0.321 C3   A1JK7 3   
A1JK7 C11  C4  C 0 1 N N N N N N 11.922 24.333 15.928 17.231  0.185  1.212  C11  A1JK7 4   
A1JK7 C10  C5  C 0 1 Y N N N N N 13.139 23.496 16.181 16.456  -1.068 1.527  C10  A1JK7 5   
A1JK7 C9   C6  C 0 1 Y N N N N N 13.845 23.574 17.368 17.002  -2.042 2.348  C9   A1JK7 6   
A1JK7 C8   C7  C 0 1 N N N N N N 15.773 22.779 18.780 16.809  -4.265 3.501  C8   A1JK7 7   
A1JK7 C25  C8  C 0 1 N N N N N N 11.800 12.834 17.349 1.959   2.219  -0.775 C25  A1JK7 8   
A1JK7 C14  C9  C 0 1 Y N N N N N 16.496 18.644 17.878 9.913   0.155  -2.412 C14  A1JK7 9   
A1JK7 O1   O1  O 0 1 N N N N N N 16.774 18.007 15.166 10.688  -1.871 -0.885 O1   A1JK7 10  
A1JK7 C16  C10 C 0 1 Y N N N N N 16.419 17.991 19.967 7.888   -0.558 -3.013 C16  A1JK7 11  
A1JK7 C17  C11 C 0 1 Y N N N N N 16.540 16.759 19.410 7.846   0.600  -3.675 C17  A1JK7 12  
A1JK7 C18  C12 C 0 1 N N N N N N 16.652 15.450 20.066 6.697   1.100  -4.512 C18  A1JK7 13  
A1JK7 C19  C13 C 0 1 Y N N N N N 15.403 14.600 19.996 5.758   1.901  -3.648 C19  A1JK7 14  
A1JK7 C20  C14 C 0 1 Y N N N N N 14.927 13.965 21.124 5.943   3.263  -3.503 C20  A1JK7 15  
A1JK7 C23  C15 C 0 1 Y N N N N N 13.616 13.604 18.731 3.842   2.011  -2.210 C23  A1JK7 16  
A1JK7 C22  C16 C 0 1 Y N N N N N 13.144 12.969 19.866 4.034   3.377  -2.062 C22  A1JK7 17  
A1JK7 C21  C17 C 0 1 Y N N N N N 13.807 13.155 21.065 5.082   4.001  -2.711 C21  A1JK7 18  
A1JK7 C2   C18 C 0 1 N N N N N N 16.684 19.167 15.538 11.472  -0.955 -1.013 C2   A1JK7 19  
A1JK7 C26  C19 C 0 1 Y N N N N N 12.034 11.380 17.112 0.878   1.370  -0.156 C26  A1JK7 20  
A1JK7 C27  C20 C 0 1 Y N N N N N 11.565 10.292 17.766 0.707   0.036  -0.311 C27  A1JK7 21  
A1JK7 C29  C21 C 0 1 N N N N N N 11.917 7.811  17.394 -0.950  -1.635 0.561  C29  A1JK7 22  
A1JK7 C30  C22 C 0 1 N N N N N N 10.512 7.382  17.694 -1.045  -1.999 2.044  C30  A1JK7 23  
A1JK7 C32  C23 C 0 1 N N N N N N 8.928  7.469  19.368 -1.733  -3.748 3.532  C32  A1JK7 24  
A1JK7 C35  C24 C 0 1 N N S N N N 13.389 11.614 14.999 -0.305  3.166  1.106  C35  A1JK7 25  
A1JK7 C37  C25 C 0 1 N N R N N N 13.995 10.191 13.269 -2.270  3.216  2.330  C37  A1JK7 26  
A1JK7 C38  C26 C 0 1 N N N N N N 14.968 10.478 12.164 -3.569  3.998  2.531  C38  A1JK7 27  
A1JK7 C44  C27 C 0 1 N N N N N N 17.098 11.015 6.600  -10.111 1.296  -0.886 C44  A1JK7 28  
A1JK7 C45  C28 C 0 1 N N R N N N 17.090 10.458 5.205  -10.026 -0.038 -1.629 C45  A1JK7 29  
A1JK7 C46  C29 C 0 1 N N S N N N 18.328 9.638  4.834  -11.434 -0.507 -2.056 C46  A1JK7 30  
A1JK7 C48  C30 C 0 1 N N R N N N 19.197 10.674 4.117  -11.392 -2.041 -1.871 C48  A1JK7 31  
A1JK7 C50  C31 C 0 1 N N R N N N 18.110 11.412 3.361  -9.962  -2.317 -1.354 C50  A1JK7 32  
A1JK7 C52  C32 C 0 1 Y N N N N N 18.077 13.344 1.787  -9.938  -4.738 -0.616 C52  A1JK7 33  
A1JK7 C54  C33 C 0 1 Y N N N N N 17.149 13.679 -0.180 -9.840  -6.795 -1.637 C54  A1JK7 34  
A1JK7 C56  C34 C 0 1 Y N N N N N 18.124 15.513 0.843  -9.943  -6.778 0.669  C56  A1JK7 35  
A1JK7 C58  C35 C 0 1 Y N N N N N 18.462 14.661 1.896  -9.974  -5.374 0.637  C58  A1JK7 36  
A1JK7 C60  C36 C 0 1 Y N N N N N 19.122 13.705 3.666  -10.037 -3.236 0.995  C60  A1JK7 37  
A1JK7 C66  C37 C 0 1 N N S N N N 12.582 10.674 12.977 -1.173  3.703  3.319  C66  A1JK7 38  
A1JK7 C68  C38 C 0 1 N N R N N N 12.481 11.946 13.814 0.128   3.312  2.577  C68  A1JK7 39  
A1JK7 C70  C39 C 0 1 Y N N N N N 14.739 14.414 18.789 4.707   1.274  -3.005 C70  A1JK7 40  
A1JK7 N12  N1  N 0 1 Y N N N N N 13.521 22.672 15.193 15.247  -1.251 1.025  N12  A1JK7 41  
A1JK7 N13  N2  N 0 1 N N N N N N 16.728 19.514 16.838 11.147  0.108  -1.775 N13  A1JK7 42  
A1JK7 N15  N3  N 0 1 Y N N N N N 16.392 19.066 19.107 9.005   -0.767 -2.341 N15  A1JK7 43  
A1JK7 N28  N4  N 0 1 Y N N N N N 12.029 9.242  17.076 -0.381  -0.292 0.424  N28  A1JK7 44  
A1JK7 N33  N5  N 0 1 Y N N N N N 12.752 9.588  16.039 -0.830  0.778  0.980  N33  A1JK7 45  
A1JK7 N34  N6  N 1 1 Y N N N N N 12.750 10.893 16.070 -0.098  1.786  0.660  N34  A1JK7 46  
A1JK7 N51  N7  N 0 1 Y N N N N N 18.497 12.728 2.932  -9.979  -3.391 -0.358 N51  A1JK7 47  
A1JK7 N53  N8  N 0 1 Y N N N N N 17.414 12.778 0.765  -9.872  -5.481 -1.716 N53  A1JK7 48  
A1JK7 N55  N9  N 0 1 Y N N N N N 17.454 14.982 -0.204 -9.872  -7.437 -0.483 N55  A1JK7 49  
A1JK7 N57  N10 N 0 1 N N N N N N 18.421 16.798 0.830  -9.975  -7.460 1.873  N57  A1JK7 50  
A1JK7 N59  N11 N 0 1 Y N N N N N 19.128 14.879 3.095  -10.034 -4.400 1.577  N59  A1JK7 51  
A1JK7 N6   N12 N 0 1 Y N N N N N 15.367 21.947 16.547 15.050  -3.299 2.083  N6   A1JK7 52  
A1JK7 O24  O2  O 0 1 N N N N N N 13.038 13.522 17.493 2.809   1.397  -1.577 O24  A1JK7 53  
A1JK7 O31  O3  O 0 1 N N N N N N 10.200 7.887  18.964 -1.600  -3.309 2.178  O31  A1JK7 54  
A1JK7 O36  O4  O 0 1 N N N N N N 14.437 10.874 14.459 -1.702  3.498  1.033  O36  A1JK7 55  
A1JK7 O39  O5  O 0 1 N N N N N N 14.581 9.650  11.059 -4.560  3.518  1.619  O39  A1JK7 56  
A1JK7 O41  O6  O 0 1 N N N N N N 15.869 10.861 9.388  -6.929  3.257  0.509  O41  A1JK7 57  
A1JK7 O43  O7  O 0 1 N N N N N N 17.072 9.871  7.455  -8.794  1.751  -0.571 O43  A1JK7 58  
A1JK7 O47  O8  O 0 1 N N N N N N 17.890 8.608  3.955  -11.681 -0.172 -3.423 O47  A1JK7 59  
A1JK7 O49  O9  O 0 1 N N N N N N 20.209 10.151 3.274  -11.612 -2.702 -3.118 O49  A1JK7 60  
A1JK7 O61  O10 O 0 1 N N N N N N 17.062 11.563 4.289  -9.541  -1.074 -0.747 O61  A1JK7 61  
A1JK7 O62  O11 O 0 1 N N N N N N 17.240 8.770  9.602  -8.985  4.371  -0.692 O62  A1JK7 62  
A1JK7 O63  O12 O 0 1 N N N N N N 18.312 11.065 9.311  -9.250  3.132  1.492  O63  A1JK7 63  
A1JK7 O64  O13 O 0 1 N N N N N N 13.519 11.470 9.644  -5.995  5.650  1.067  O64  A1JK7 64  
A1JK7 O65  O14 O 0 1 N N N N N N 14.142 9.169  8.689  -6.674  4.045  2.893  O65  A1JK7 65  
A1JK7 O67  O15 O 0 1 N N N N N N 11.568 9.743  13.323 -1.275  3.020  4.570  O67  A1JK7 66  
A1JK7 O69  O16 O 0 1 N N N N N N 11.188 12.167 14.331 0.634   2.071  3.075  O69  A1JK7 67  
A1JK7 P40  P1  P 0 1 N N N N N N 14.408 10.284 9.620  -6.053  4.116  1.551  P40  A1JK7 68  
A1JK7 P42  P2  P 0 1 N N N N N N 17.216 10.124 9.001  -8.506  3.128  0.213  P42  A1JK7 69  
A1JK7 S4   S1  S 0 1 N N N N N N 15.033 20.857 14.129 12.946  -2.548 0.617  S4   A1JK7 70  
A1JK7 S71  S2  S 0 1 Y N N N N N 16.628 16.927 17.699 9.369   1.441  -3.399 S71  A1JK7 71  
A1JK7 H3B  H1  H 0 1 N N N N N N 17.208 20.022 13.651 13.606  -0.962 -1.065 H3B  A1JK7 72  
A1JK7 H3A  H2  H 0 1 N N N N N N 17.212 21.174 15.029 12.901  -0.159 0.358  H3A  A1JK7 73  
A1JK7 H11C H3  H 0 0 N N N N N N 11.530 24.117 14.923 17.830  0.026  0.315  H11C A1JK7 74  
A1JK7 H11A H4  H 0 0 N N N N N N 11.153 24.099 16.679 16.538  1.009  1.044  H11A A1JK7 75  
A1JK7 H11B H5  H 0 0 N N N N N N 12.189 25.398 15.996 17.887  0.427  2.048  H11B A1JK7 76  
A1JK7 H9   H6  H 0 1 N N N N N N 13.530 24.241 18.157 17.988  -1.918 2.772  H9   A1JK7 77  
A1JK7 H8B  H7  H 0 1 N N N N N N 16.601 22.061 18.685 16.531  -4.065 4.536  H8B  A1JK7 78  
A1JK7 H8A  H8  H 0 1 N N N N N N 16.179 23.786 18.954 16.401  -5.228 3.195  H8A  A1JK7 79  
A1JK7 H8C  H9  H 0 1 N N N N N N 15.133 22.490 19.627 17.896  -4.286 3.414  H8C  A1JK7 80  
A1JK7 H25A H10 H 0 0 N N N N N N 11.249 13.256 16.496 1.504   2.988  -1.398 H25A A1JK7 81  
A1JK7 H25B H11 H 0 0 N N N N N N 11.207 12.960 18.267 2.546   2.690  0.013  H25B A1JK7 82  
A1JK7 H16  H12 H 0 1 N N N N N N 16.347 18.122 21.037 7.070   -1.264 -3.019 H16  A1JK7 83  
A1JK7 H18A H13 H 0 0 N N N N N N 17.472 14.895 19.586 7.080   1.731  -5.314 H18A A1JK7 84  
A1JK7 H18B H14 H 0 0 N N N N N N 16.894 15.617 21.126 6.163   0.252  -4.940 H18B A1JK7 85  
A1JK7 H20  H15 H 0 1 N N N N N N 15.436 14.102 22.067 6.763   3.752  -4.009 H20  A1JK7 86  
A1JK7 H22  H16 H 0 1 N N N N N N 12.270 12.337 19.816 3.362   3.954  -1.444 H22  A1JK7 87  
A1JK7 H21  H17 H 0 1 N N N N N N 13.449 12.666 21.959 5.230   5.064  -2.600 H21  A1JK7 88  
A1JK7 H27  H18 H 0 1 N N N N N N 10.949 10.274 18.653 1.316   -0.631 -0.902 H27  A1JK7 89  
A1JK7 H29A H19 H 0 0 N N N N N N 12.283 7.232  16.534 -0.311  -2.355 0.050  H29A A1JK7 90  
A1JK7 H29B H20 H 0 0 N N N N N N 12.543 7.598  18.273 -1.946  -1.655 0.118  H29B A1JK7 91  
A1JK7 H30A H21 H 0 0 N N N N N N 9.821  7.792  16.943 -0.049  -1.979 2.487  H30A A1JK7 92  
A1JK7 H30B H22 H 0 0 N N N N N N 10.443 6.284  17.695 -1.685  -1.279 2.555  H30B A1JK7 93  
A1JK7 H32C H23 H 0 0 N N N N N N 8.707  7.877  20.365 -0.751  -3.765 4.006  H32C A1JK7 94  
A1JK7 H32B H24 H 0 0 N N N N N N 8.178  7.831  18.649 -2.386  -3.065 4.073  H32B A1JK7 95  
A1JK7 H32A H25 H 0 0 N N N N N N 8.899  6.370  19.407 -2.161  -4.751 3.548  H32A A1JK7 96  
A1JK7 H35  H26 H 0 1 N N N N N N 13.778 12.563 15.396 0.271   3.848  0.480  H35  A1JK7 97  
A1JK7 H37  H27 H 0 1 N N N N N N 13.968 9.106  13.450 -2.444  2.146  2.448  H37  A1JK7 98  
A1JK7 H38A H28 H 0 0 N N N N N N 15.991 10.231 12.484 -3.921  3.862  3.554  H38A A1JK7 99  
A1JK7 H38B H29 H 0 0 N N N N N N 14.919 11.539 11.880 -3.388  5.057  2.347  H38B A1JK7 100 
A1JK7 H44B H30 H 0 0 N N N N N N 18.008 11.607 6.775  -10.609 2.032  -1.517 H44B A1JK7 101 
A1JK7 H44A H31 H 0 0 N N N N N N 16.212 11.645 6.770  -10.680 1.164  0.035  H44A A1JK7 102 
A1JK7 H45  H32 H 0 1 N N N N N N 16.196 9.832  5.070  -9.376  0.054  -2.500 H45  A1JK7 103 
A1JK7 H46  H33 H 0 1 N N N N N N 18.831 9.249  5.732  -12.195 -0.066 -1.412 H46  A1JK7 104 
A1JK7 H48  H34 H 0 1 N N N N N N 19.634 11.350 4.867  -12.132 -2.358 -1.135 H48  A1JK7 105 
A1JK7 H50  H35 H 0 1 N N N N N N 17.788 10.806 2.501  -9.303  -2.576 -2.182 H50  A1JK7 106 
A1JK7 H54  H36 H 0 1 N N N N N N 16.616 13.308 -1.043 -9.787  -7.369 -2.550 H54  A1JK7 107 
A1JK7 H60  H37 H 0 1 N N N N N N 19.570 13.519 4.631  -10.079 -2.287 1.509  H60  A1JK7 108 
A1JK7 H66  H38 H 0 1 N N N N N N 12.509 10.942 11.913 -1.229  4.782  3.462  H66  A1JK7 109 
A1JK7 H68  H39 H 0 1 N N N N N N 12.868 12.812 13.257 0.876   4.098  2.679  H68  A1JK7 110 
A1JK7 H70  H40 H 0 1 N N N N N N 15.099 14.902 17.895 4.560   0.210  -3.122 H70  A1JK7 111 
A1JK7 H13  H41 H 0 1 N N N N N N 16.943 20.465 17.062 11.775  0.841  -1.877 H13  A1JK7 112 
A1JK7 H57A H42 H 0 0 N N N N N N 18.080 17.211 -0.014 -10.020 -6.968 2.708  H57A A1JK7 113 
A1JK7 H57B H43 H 0 0 N N N N N N 17.995 17.246 1.616  -9.953  -8.429 1.882  H57B A1JK7 114 
A1JK7 H47  H44 H 0 1 N N N N N N 17.355 7.987  4.436  -12.552 -0.444 -3.744 H47  A1JK7 115 
A1JK7 H49  H45 H 0 1 N N N N N N 20.859 9.702  3.801  -12.474 -2.515 -3.516 H49  A1JK7 116 
A1JK7 H1   H46 H 0 1 N N N N N N 18.013 8.679  10.147 -8.538  4.430  -1.547 H1   A1JK7 117 
A1JK7 H2   H47 H 0 1 N N N N N N 12.827 11.360 9.003  -5.599  5.773  0.194  H2   A1JK7 118 
A1JK7 H67  H48 H 0 1 N N N N N N 10.717 10.109 13.114 -0.612  3.289  5.220  H67  A1JK7 119 
A1JK7 H69  H49 H 0 1 N N N N N N 11.183 12.968 14.841 0.868   2.090  4.013  H69  A1JK7 120 
# 
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 
A1JK7 N55 C54  DOUB Y N 1   
A1JK7 N55 C56  SING Y N 2   
A1JK7 C54 N53  SING Y N 3   
A1JK7 N53 C52  DOUB Y N 4   
A1JK7 N57 C56  SING N N 5   
A1JK7 C56 C58  DOUB Y N 6   
A1JK7 C52 C58  SING Y N 7   
A1JK7 C52 N51  SING Y N 8   
A1JK7 C58 N59  SING Y N 9   
A1JK7 N51 C50  SING N N 10  
A1JK7 N51 C60  SING Y N 11  
A1JK7 N59 C60  DOUB Y N 12  
A1JK7 O49 C48  SING N N 13  
A1JK7 C50 C48  SING N N 14  
A1JK7 C50 O61  SING N N 15  
A1JK7 O47 C46  SING N N 16  
A1JK7 C48 C46  SING N N 17  
A1JK7 O61 C45  SING N N 18  
A1JK7 C46 C45  SING N N 19  
A1JK7 C45 C44  SING N N 20  
A1JK7 C44 O43  SING N N 21  
A1JK7 O43 P42  SING N N 22  
A1JK7 O65 P40  DOUB N N 23  
A1JK7 P42 O63  DOUB N N 24  
A1JK7 P42 O41  SING N N 25  
A1JK7 P42 O62  SING N N 26  
A1JK7 O41 P40  SING N N 27  
A1JK7 P40 O64  SING N N 28  
A1JK7 P40 O39  SING N N 29  
A1JK7 O39 C38  SING N N 30  
A1JK7 C38 C37  SING N N 31  
A1JK7 C66 C37  SING N N 32  
A1JK7 C66 O67  SING N N 33  
A1JK7 C66 C68  SING N N 34  
A1JK7 C37 O36  SING N N 35  
A1JK7 C68 O69  SING N N 36  
A1JK7 C68 C35  SING N N 37  
A1JK7 S4  C3   SING N N 38  
A1JK7 S4  C5   SING N N 39  
A1JK7 O36 C35  SING N N 40  
A1JK7 C3  C2   SING N N 41  
A1JK7 C35 N34  SING N N 42  
A1JK7 O1  C2   DOUB N N 43  
A1JK7 N12 C5   DOUB Y N 44  
A1JK7 N12 C10  SING Y N 45  
A1JK7 C5  N6   SING Y N 46  
A1JK7 C2  N13  SING N N 47  
A1JK7 C11 C10  SING N N 48  
A1JK7 N33 N34  DOUB Y N 49  
A1JK7 N33 N28  SING Y N 50  
A1JK7 N34 C26  SING Y N 51  
A1JK7 C10 C9   DOUB Y N 52  
A1JK7 N6  C7   DOUB Y N 53  
A1JK7 N13 C14  SING N N 54  
A1JK7 N28 C29  SING N N 55  
A1JK7 N28 C27  SING Y N 56  
A1JK7 C26 C25  SING N N 57  
A1JK7 C26 C27  DOUB Y N 58  
A1JK7 C25 O24  SING N N 59  
A1JK7 C9  C7   SING Y N 60  
A1JK7 C29 C30  SING N N 61  
A1JK7 O24 C23  SING N N 62  
A1JK7 C7  C8   SING N N 63  
A1JK7 C30 O31  SING N N 64  
A1JK7 S71 C14  SING Y N 65  
A1JK7 S71 C17  SING Y N 66  
A1JK7 C14 N15  DOUB Y N 67  
A1JK7 C23 C70  DOUB Y N 68  
A1JK7 C23 C22  SING Y N 69  
A1JK7 C70 C19  SING Y N 70  
A1JK7 O31 C32  SING N N 71  
A1JK7 N15 C16  SING Y N 72  
A1JK7 C17 C16  DOUB Y N 73  
A1JK7 C17 C18  SING N N 74  
A1JK7 C22 C21  DOUB Y N 75  
A1JK7 C19 C18  SING N N 76  
A1JK7 C19 C20  DOUB Y N 77  
A1JK7 C21 C20  SING Y N 78  
A1JK7 C3  H3B  SING N N 79  
A1JK7 C3  H3A  SING N N 80  
A1JK7 C11 H11C SING N N 81  
A1JK7 C11 H11A SING N N 82  
A1JK7 C11 H11B SING N N 83  
A1JK7 C9  H9   SING N N 84  
A1JK7 C8  H8B  SING N N 85  
A1JK7 C8  H8A  SING N N 86  
A1JK7 C8  H8C  SING N N 87  
A1JK7 C25 H25A SING N N 88  
A1JK7 C25 H25B SING N N 89  
A1JK7 C16 H16  SING N N 90  
A1JK7 C18 H18A SING N N 91  
A1JK7 C18 H18B SING N N 92  
A1JK7 C20 H20  SING N N 93  
A1JK7 C22 H22  SING N N 94  
A1JK7 C21 H21  SING N N 95  
A1JK7 C27 H27  SING N N 96  
A1JK7 C29 H29A SING N N 97  
A1JK7 C29 H29B SING N N 98  
A1JK7 C30 H30A SING N N 99  
A1JK7 C30 H30B SING N N 100 
A1JK7 C32 H32C SING N N 101 
A1JK7 C32 H32B SING N N 102 
A1JK7 C32 H32A SING N N 103 
A1JK7 C35 H35  SING N N 104 
A1JK7 C37 H37  SING N N 105 
A1JK7 C38 H38A SING N N 106 
A1JK7 C38 H38B SING N N 107 
A1JK7 C44 H44B SING N N 108 
A1JK7 C44 H44A SING N N 109 
A1JK7 C45 H45  SING N N 110 
A1JK7 C46 H46  SING N N 111 
A1JK7 C48 H48  SING N N 112 
A1JK7 C50 H50  SING N N 113 
A1JK7 C54 H54  SING N N 114 
A1JK7 C60 H60  SING N N 115 
A1JK7 C66 H66  SING N N 116 
A1JK7 C68 H68  SING N N 117 
A1JK7 C70 H70  SING N N 118 
A1JK7 N13 H13  SING N N 119 
A1JK7 N57 H57A SING N N 120 
A1JK7 N57 H57B SING N N 121 
A1JK7 O47 H47  SING N N 122 
A1JK7 O49 H49  SING N N 123 
A1JK7 O62 H1   SING N N 124 
A1JK7 O64 H2   SING N N 125 
A1JK7 O67 H67  SING N N 126 
A1JK7 O69 H69  SING N N 127 
# 
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 
A1JK7 InChI            InChI                1.06  "InChI=1S/C39H48N12O16P2S2/c1-20-9-21(2)46-39(45-20)70-17-28(52)47-38-41-12-25(71-38)11-22-5-4-6-24(10-22)62-14-23-13-49(7-8-61-3)48-51(23)37-33(56)31(54)27(66-37)16-64-69(59,60)67-68(57,58)63-15-26-30(53)32(55)36(65-26)50-19-44-29-34(40)42-18-43-35(29)50/h4-6,9-10,12-13,18-19,26-27,30-33,36-37,53-56H,7-8,11,14-17H2,1-3H3,(H4-,40,41,42,43,47,52,57,58,59,60)/p+1/t26-,27-,30-,31-,32-,33-,36-,37+/m1/s1" 
A1JK7 InChIKey         InChI                1.06  XBMFFUZZZNZECK-XRRLOKFRSA-O                                                                                                                                                                                                                                                                                                                                                                                         
A1JK7 SMILES_CANONICAL CACTVS               3.385 "COCCn1cc(COc2cccc(Cc3sc(NC(=O)CSc4nc(C)cc(C)n4)nc3)c2)[n+](n1)[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"                                                                                                                                                                                                                                               
A1JK7 SMILES           CACTVS               3.385 "COCCn1cc(COc2cccc(Cc3sc(NC(=O)CSc4nc(C)cc(C)n4)nc3)c2)[n+](n1)[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"                                                                                                                                                                                                                                                         
A1JK7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3cccc(c3)OCc4cn(n[n+]4[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)CCOC)C"                                                                                                                                                                                                                                                
A1JK7 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3cccc(c3)OCc4cn(n[n+]4C5C(C(C(O5)COP(=O)(O)OP(=O)(O)OCC6C(C(C(O6)n7cnc8c7ncnc8N)O)O)O)O)CCOC)C"                                                                                                                                                                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1JK7 
_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]-3-(2-methoxyethyl)-1,2,3-triazol-1-ium-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 
A1JK7 "Create component" 2025-07-21 PDBE 
A1JK7 "Initial release"  2025-11-12 RCSB 
# 
