data_A1JK8
# 
_chem_comp.id                                    A1JK8 
_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-dodecyl-3-propyl-1,2,3$l^{4}-triazacyclopenta-2,4-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                               "C32 H55 N8 O13 P2" 
_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                        821.772 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JK8 
_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        9S27 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1JK8 O7  O1  O 0 1 N N N N N N -20.257 43.378 18.485 -3.011  -5.781 0.379  O7  A1JK8 1   
A1JK8 C8  C1  C 0 1 N N R N N N -20.978 43.156 17.274 -3.645  -4.926 -0.574 C8  A1JK8 2   
A1JK8 C9  C2  C 0 1 N N S N N N -20.370 43.835 16.039 -2.857  -4.910 -1.912 C9  A1JK8 3   
A1JK8 O10 O2  O 0 1 N N N N N N -19.573 44.996 16.296 -2.260  -6.181 -2.174 O10 A1JK8 4   
A1JK8 O13 O3  O 0 1 N N N N N N -20.877 43.251 13.097 -0.203  -2.308 -2.611 O13 A1JK8 5   
A1JK8 C11 C3  C 0 1 N N R N N N -21.599 44.156 15.185 -1.780  -3.839 -1.605 C11 A1JK8 6   
A1JK8 C12 C4  C 0 1 N N N N N N -21.912 43.156 14.099 -1.275  -3.206 -2.904 C12 A1JK8 7   
A1JK8 C18 C5  C 0 1 N N N N N N -20.897 39.438 9.470  4.836   1.901  -2.762 C18 A1JK8 8   
A1JK8 C19 C6  C 0 1 N N R N N N -20.078 39.214 8.222  5.188   2.644  -1.471 C19 A1JK8 9   
A1JK8 C20 C7  C 0 1 N N S N N N -20.802 39.480 6.899  6.323   3.660  -1.729 C20 A1JK8 10  
A1JK8 C22 C8  C 0 1 N N R N N N -21.220 38.075 6.454  7.180   3.598  -0.445 C22 A1JK8 11  
A1JK8 C24 C9  C 0 1 N N R N N N -20.016 37.265 6.935  6.462   2.552  0.436  C24 A1JK8 12  
A1JK8 C26 C10 C 0 1 Y N N N N N -19.501 34.800 6.724  8.024   2.070  2.369  C26 A1JK8 13  
A1JK8 C28 C11 C 0 1 Y N N N N N -17.892 33.645 5.756  8.646   3.121  4.316  C28 A1JK8 14  
A1JK8 C30 C12 C 0 1 Y N N N N N -19.452 32.432 6.964  9.623   1.076  3.875  C30 A1JK8 15  
A1JK8 C32 C13 C 0 1 Y N N N N N -20.081 33.658 7.252  8.885   1.005  2.681  C32 A1JK8 16  
A1JK8 C34 C14 C 0 1 Y N N N N N -21.272 35.286 7.912  7.937   0.535  0.788  C34 A1JK8 17  
A1JK8 C41 C15 C 0 1 N N S N N N -22.331 43.857 17.401 -3.565  -3.451 -0.128 C41 A1JK8 18  
A1JK8 C43 C16 C 0 1 Y N N N N N -22.449 45.135 19.586 -4.312  -3.043 2.233  C43 A1JK8 19  
A1JK8 C44 C17 C 0 1 N N N N N N -22.928 44.004 20.446 -5.748  -2.677 1.957  C44 A1JK8 20  
A1JK8 C45 C18 C 0 1 N N N N N N -24.365 44.195 20.919 -5.879  -1.155 1.872  C45 A1JK8 21  
A1JK8 C46 C19 C 0 1 N N N N N N -24.899 43.054 21.767 -7.337  -0.784 1.591  C46 A1JK8 22  
A1JK8 C47 C20 C 0 1 N N N N N N -25.176 41.790 20.978 -7.468  0.738  1.506  C47 A1JK8 23  
A1JK8 C48 C21 C 0 1 N N N N N N -26.044 40.771 21.699 -8.926  1.109  1.225  C48 A1JK8 24  
A1JK8 C49 C22 C 0 1 N N N N N N -26.229 39.529 20.844 -9.057  2.631  1.140  C49 A1JK8 25  
A1JK8 C50 C23 C 0 1 N N N N N N -27.253 38.525 21.342 -10.514 3.003  0.860  C50 A1JK8 26  
A1JK8 C51 C24 C 0 1 N N N N N N -27.451 37.392 20.350 -10.646 4.524  0.774  C51 A1JK8 27  
A1JK8 C52 C25 C 0 1 N N N N N N -28.563 36.430 20.714 -12.103 4.896  0.494  C52 A1JK8 28  
A1JK8 C53 C26 C 0 1 N N N N N N -28.638 35.225 19.792 -12.234 6.418  0.408  C53 A1JK8 29  
A1JK8 C54 C27 C 0 1 N N N N N N -29.670 34.194 20.214 -13.692 6.789  0.128  C54 A1JK8 30  
A1JK8 C55 C28 C 0 1 N N N N N N -29.671 32.967 19.325 -13.823 8.311  0.043  C55 A1JK8 31  
A1JK8 C56 C29 C 0 1 Y N N N N N -22.165 46.425 19.907 -3.708  -3.106 3.443  C56 A1JK8 32  
A1JK8 C58 C30 C 0 1 N N N N N N -21.532 48.429 18.478 -1.413  -3.663 4.241  C58 A1JK8 33  
A1JK8 C59 C31 C 0 1 N N N N N N -20.641 49.076 19.518 -0.814  -5.064 4.104  C59 A1JK8 34  
A1JK8 C60 C32 C 0 1 N N N N N N -20.174 50.430 19.010 0.259   -5.267 5.176  C60 A1JK8 35  
A1JK8 N25 N1  N 0 1 Y N N N N N -20.276 35.848 7.157  7.440   1.745  1.170  N25 A1JK8 36  
A1JK8 N27 N2  N 0 1 Y N N N N N -18.401 34.863 5.963  7.935   3.096  3.209  N27 A1JK8 37  
A1JK8 N29 N3  N 0 1 Y N N N N N -18.339 32.463 6.197  9.474   2.146  4.649  N29 A1JK8 38  
A1JK8 N31 N4  N 0 1 N N N N N N -19.894 31.249 7.403  10.487  0.057  4.236  N31 A1JK8 39  
A1JK8 N33 N5  N 0 1 Y N N N N N -21.203 33.979 8.002  8.785   0.102  1.676  N33 A1JK8 40  
A1JK8 N42 N6  N 0 1 Y N N N N N -22.268 45.043 18.243 -3.370  -3.380 1.322  N42 A1JK8 41  
A1JK8 N57 N7  N 1 1 Y N N N N N -21.839 47.024 18.752 -2.441  -3.469 3.215  N57 A1JK8 42  
A1JK8 N61 N8  N 0 1 Y N N N N N -21.893 46.204 17.722 -2.274  -3.628 1.949  N61 A1JK8 43  
A1JK8 O15 O4  O 0 1 N N N N N N -21.351 41.121 11.997 1.794   -0.663 -3.076 O15 A1JK8 44  
A1JK8 O17 O5  O 0 1 N N N N N N -21.280 40.831 9.504  3.732   1.025  -2.521 O17 A1JK8 45  
A1JK8 O21 O6  O 0 1 N N N N N N -19.923 40.100 5.962  5.788   4.972  -1.914 O21 A1JK8 46  
A1JK8 O23 O7  O 0 1 N N N N N N -21.390 37.980 5.041  7.201   4.870  0.205  O23 A1JK8 47  
A1JK8 O35 O8  O 0 1 N N N N N N -19.638 37.836 8.175  5.725   1.727  -0.494 O35 A1JK8 48  
A1JK8 O36 O9  O 0 1 N N N N N N -23.385 40.405 10.772 4.180   -1.010 -4.124 O36 A1JK8 49  
A1JK8 O37 O10 O 0 1 N N N N N N -22.468 42.772 10.443 2.704   0.914  -4.824 O37 A1JK8 50  
A1JK8 O38 O11 O 0 1 N N N N N N -19.577 41.214 13.785 -0.451  -0.417 -4.421 O38 A1JK8 51  
A1JK8 O39 O12 O 0 1 N N N N N N -19.210 42.391 11.539 1.087   -2.386 -4.779 O39 A1JK8 52  
A1JK8 O40 O13 O 0 1 N N N N N N -22.720 44.235 16.096 -2.446  -2.856 -0.798 O40 A1JK8 53  
A1JK8 P14 P1  P 0 1 N N N N N N -20.122 41.935 12.610 0.568   -1.464 -3.744 P14 A1JK8 54  
A1JK8 P16 P2  P 0 1 N N N N N N -22.234 41.326 10.681 3.094   0.085  -3.662 P16 A1JK8 55  
A1JK8 H1  H1  H 0 1 N N N N N N -20.692 42.929 19.200 -3.035  -6.719 0.144  H1  A1JK8 56  
A1JK8 H2  H2  H 0 1 N N N N N N -21.125 42.083 17.080 -4.681  -5.227 -0.734 H2  A1JK8 57  
A1JK8 H3  H3  H 0 1 N N N N N N -19.766 43.089 15.502 -3.495  -4.600 -2.740 H3  A1JK8 58  
A1JK8 H4  H4  H 0 1 N N N N N N -18.823 44.755 16.827 -2.896  -6.903 -2.266 H4  A1JK8 59  
A1JK8 H5  H5  H 0 1 N N N N N N -21.443 45.139 14.717 -0.951  -4.283 -1.054 H5  A1JK8 60  
A1JK8 H6  H6  H 0 1 N N N N N N -22.889 43.386 13.650 -2.088  -2.658 -3.381 H6  A1JK8 61  
A1JK8 H7  H7  H 0 1 N N N N N N -21.932 42.140 14.521 -0.921  -3.988 -3.576 H7  A1JK8 62  
A1JK8 H8  H8  H 0 1 N N N N N N -21.795 38.804 9.447  4.566   2.621  -3.534 H8  A1JK8 63  
A1JK8 H9  H9  H 0 1 N N N N N N -20.298 39.193 10.359 5.696   1.319  -3.092 H9  A1JK8 64  
A1JK8 H10 H10 H 0 1 N N N N N N -19.197 39.871 8.265  4.308   3.150  -1.074 H10 A1JK8 65  
A1JK8 H11 H11 H 0 1 N N N N N N -21.695 40.096 7.079  6.912   3.363  -2.596 H11 A1JK8 66  
A1JK8 H12 H12 H 0 1 N N N N N N -22.126 37.762 6.993  8.193   3.270  -0.678 H12 A1JK8 67  
A1JK8 H13 H13 H 0 1 N N N N N N -19.203 37.379 6.203  5.780   3.044  1.130  H13 A1JK8 68  
A1JK8 H14 H14 H 0 1 N N N N N N -16.998 33.609 5.151  8.550   3.969  4.977  H14 A1JK8 69  
A1JK8 H15 H15 H 0 1 N N N N N N -22.046 35.868 8.391  7.667   0.012  -0.117 H15 A1JK8 70  
A1JK8 H16 H16 H 0 1 N N N N N N -23.056 43.145 17.822 -4.482  -2.930 -0.404 H16 A1JK8 71  
A1JK8 H17 H17 H 0 1 N N N N N N -22.869 43.071 19.866 -6.061  -3.122 1.013  H17 A1JK8 72  
A1JK8 H18 H18 H 0 1 N N N N N N -22.274 43.930 21.327 -6.380  -3.052 2.763  H18 A1JK8 73  
A1JK8 H19 H19 H 0 1 N N N N N N -24.412 45.119 21.515 -5.566  -0.710 2.816  H19 A1JK8 74  
A1JK8 H20 H20 H 0 1 N N N N N N -25.009 44.297 20.033 -5.248  -0.781 1.066  H20 A1JK8 75  
A1JK8 H21 H21 H 0 1 N N N N N N -24.157 42.822 22.545 -7.650  -1.229 0.647  H21 A1JK8 76  
A1JK8 H22 H22 H 0 1 N N N N N N -25.837 43.381 22.240 -7.969  -1.158 2.397  H22 A1JK8 77  
A1JK8 H23 H23 H 0 1 N N N N N N -24.212 41.314 20.743 -7.155  1.183  2.450  H23 A1JK8 78  
A1JK8 H24 H24 H 0 1 N N N N N N -25.683 42.073 20.044 -6.837  1.112  0.700  H24 A1JK8 79  
A1JK8 H25 H25 H 0 1 N N N N N N -27.028 41.217 21.908 -9.239  0.664  0.281  H25 A1JK8 80  
A1JK8 H26 H26 H 0 1 N N N N N N -25.561 40.490 22.646 -9.557  0.735  2.031  H26 A1JK8 81  
A1JK8 H27 H27 H 0 1 N N N N N N -25.258 39.016 20.781 -8.744  3.077  2.084  H27 A1JK8 82  
A1JK8 H28 H28 H 0 1 N N N N N N -26.538 39.855 19.840 -8.425  3.006  0.335  H28 A1JK8 83  
A1JK8 H29 H29 H 0 1 N N N N N N -28.213 39.039 21.493 -10.828 2.557  -0.084 H29 A1JK8 84  
A1JK8 H30 H30 H 0 1 N N N N N N -26.907 38.106 22.298 -11.146 2.628  1.665  H30 A1JK8 85  
A1JK8 H31 H31 H 0 1 N N N N N N -26.512 36.823 20.285 -10.332 4.970  1.719  H31 A1JK8 86  
A1JK8 H32 H32 H 0 1 N N N N N N -27.683 37.831 19.368 -10.014 4.899  -0.031 H32 A1JK8 87  
A1JK8 H33 H33 H 0 1 N N N N N N -29.521 36.968 20.664 -12.417 4.451  -0.450 H33 A1JK8 88  
A1JK8 H34 H34 H 0 1 N N N N N N -28.395 36.074 21.741 -12.735 4.521  1.299  H34 A1JK8 89  
A1JK8 H35 H35 H 0 1 N N N N N N -27.651 34.740 19.774 -11.921 6.863  1.353  H35 A1JK8 90  
A1JK8 H36 H36 H 0 1 N N N N N N -28.892 35.577 18.781 -11.603 6.792  -0.397 H36 A1JK8 91  
A1JK8 H37 H37 H 0 1 N N N N N N -30.667 34.658 20.174 -14.005 6.344  -0.816 H37 A1JK8 92  
A1JK8 H38 H38 H 0 1 N N N N N N -29.452 33.880 21.246 -14.324 6.415  0.934  H38 A1JK8 93  
A1JK8 H39 H39 H 0 1 N N N N N N -30.435 32.259 19.678 -13.192 8.686  -0.763 H39 A1JK8 94  
A1JK8 H40 H40 H 0 1 N N N N N N -29.896 33.264 18.290 -14.862 8.575  -0.157 H40 A1JK8 95  
A1JK8 H41 H41 H 0 1 N N N N N N -28.682 32.487 19.361 -13.510 8.756  0.987  H41 A1JK8 96  
A1JK8 H42 H42 H 0 1 N N N N N N -22.196 46.874 20.889 -4.160  -2.904 4.402  H42 A1JK8 97  
A1JK8 H43 H43 H 0 1 N N N N N N -21.027 48.489 17.503 -1.860  -3.553 5.229  H43 A1JK8 98  
A1JK8 H44 H44 H 0 1 N N N N N N -22.478 48.989 18.436 -0.627  -2.918 4.113  H44 A1JK8 99  
A1JK8 H45 H45 H 0 1 N N N N N N -21.205 49.209 20.453 -1.600  -5.809 4.232  H45 A1JK8 100 
A1JK8 H46 H46 H 0 1 N N N N N N -19.768 48.433 19.705 -0.367  -5.174 3.117  H46 A1JK8 101 
A1JK8 H47 H47 H 0 1 N N N N N N -19.527 50.902 19.764 -0.188  -5.157 6.164  H47 A1JK8 102 
A1JK8 H48 H48 H 0 1 N N N N N N -19.610 50.296 18.075 0.685   -6.266 5.079  H48 A1JK8 103 
A1JK8 H49 H49 H 0 1 N N N N N N -21.047 51.072 18.823 1.045   -4.523 5.048  H49 A1JK8 104 
A1JK8 H50 H50 H 0 1 N N N N N N -19.290 30.524 7.072  10.589  -0.718 3.662  H50 A1JK8 105 
A1JK8 H51 H51 H 0 1 N N N N N N -19.901 31.246 8.403  10.990  0.118  5.063  H51 A1JK8 106 
A1JK8 H52 H52 H 0 1 N N N N N N -19.688 40.966 6.273  6.457   5.650  -2.079 H52 A1JK8 107 
A1JK8 H53 H53 H 0 1 N N N N N N -21.648 37.095 4.811  7.587   5.578  -0.328 H53 A1JK8 108 
A1JK8 H54 H54 H 0 1 N N N N N N -24.192 40.893 10.658 4.482   -1.590 -3.412 H54 A1JK8 109 
A1JK8 H55 H55 H 0 1 N N N N N N -18.635 41.128 13.696 -0.831  0.219  -3.800 H55 A1JK8 110 
# 
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 
A1JK8 O23 C22 SING N N 1   
A1JK8 C28 N27 DOUB Y N 2   
A1JK8 C28 N29 SING Y N 3   
A1JK8 O21 C20 SING N N 4   
A1JK8 N27 C26 SING Y N 5   
A1JK8 N29 C30 DOUB Y N 6   
A1JK8 C22 C20 SING N N 7   
A1JK8 C22 C24 SING N N 8   
A1JK8 C26 N25 SING Y N 9   
A1JK8 C26 C32 DOUB Y N 10  
A1JK8 C20 C19 SING N N 11  
A1JK8 C24 N25 SING N N 12  
A1JK8 C24 O35 SING N N 13  
A1JK8 C30 C32 SING Y N 14  
A1JK8 C30 N31 SING N N 15  
A1JK8 N25 C34 SING Y N 16  
A1JK8 C32 N33 SING Y N 17  
A1JK8 C34 N33 DOUB Y N 18  
A1JK8 O35 C19 SING N N 19  
A1JK8 C19 C18 SING N N 20  
A1JK8 C18 O17 SING N N 21  
A1JK8 O17 P16 SING N N 22  
A1JK8 O37 P16 DOUB N N 23  
A1JK8 P16 O36 SING N N 24  
A1JK8 P16 O15 SING N N 25  
A1JK8 O39 P14 DOUB N N 26  
A1JK8 O15 P14 SING N N 27  
A1JK8 P14 O13 SING N N 28  
A1JK8 P14 O38 SING N N 29  
A1JK8 O13 C12 SING N N 30  
A1JK8 C12 C11 SING N N 31  
A1JK8 C11 C9  SING N N 32  
A1JK8 C11 O40 SING N N 33  
A1JK8 C9  O10 SING N N 34  
A1JK8 C9  C8  SING N N 35  
A1JK8 O40 C41 SING N N 36  
A1JK8 C8  C41 SING N N 37  
A1JK8 C8  O7  SING N N 38  
A1JK8 C41 N42 SING N N 39  
A1JK8 N61 N42 SING Y N 40  
A1JK8 N61 N57 DOUB Y N 41  
A1JK8 N42 C43 SING Y N 42  
A1JK8 C58 N57 SING N N 43  
A1JK8 C58 C59 SING N N 44  
A1JK8 N57 C56 SING Y N 45  
A1JK8 C60 C59 SING N N 46  
A1JK8 C55 C54 SING N N 47  
A1JK8 C43 C56 DOUB Y N 48  
A1JK8 C43 C44 SING N N 49  
A1JK8 C53 C54 SING N N 50  
A1JK8 C53 C52 SING N N 51  
A1JK8 C51 C52 SING N N 52  
A1JK8 C51 C50 SING N N 53  
A1JK8 C44 C45 SING N N 54  
A1JK8 C49 C50 SING N N 55  
A1JK8 C49 C48 SING N N 56  
A1JK8 C45 C46 SING N N 57  
A1JK8 C47 C48 SING N N 58  
A1JK8 C47 C46 SING N N 59  
A1JK8 O7  H1  SING N N 60  
A1JK8 C8  H2  SING N N 61  
A1JK8 C9  H3  SING N N 62  
A1JK8 O10 H4  SING N N 63  
A1JK8 C11 H5  SING N N 64  
A1JK8 C12 H6  SING N N 65  
A1JK8 C12 H7  SING N N 66  
A1JK8 C18 H8  SING N N 67  
A1JK8 C18 H9  SING N N 68  
A1JK8 C19 H10 SING N N 69  
A1JK8 C20 H11 SING N N 70  
A1JK8 C22 H12 SING N N 71  
A1JK8 C24 H13 SING N N 72  
A1JK8 C28 H14 SING N N 73  
A1JK8 C34 H15 SING N N 74  
A1JK8 C41 H16 SING N N 75  
A1JK8 C44 H17 SING N N 76  
A1JK8 C44 H18 SING N N 77  
A1JK8 C45 H19 SING N N 78  
A1JK8 C45 H20 SING N N 79  
A1JK8 C46 H21 SING N N 80  
A1JK8 C46 H22 SING N N 81  
A1JK8 C47 H23 SING N N 82  
A1JK8 C47 H24 SING N N 83  
A1JK8 C48 H25 SING N N 84  
A1JK8 C48 H26 SING N N 85  
A1JK8 C49 H27 SING N N 86  
A1JK8 C49 H28 SING N N 87  
A1JK8 C50 H29 SING N N 88  
A1JK8 C50 H30 SING N N 89  
A1JK8 C51 H31 SING N N 90  
A1JK8 C51 H32 SING N N 91  
A1JK8 C52 H33 SING N N 92  
A1JK8 C52 H34 SING N N 93  
A1JK8 C53 H35 SING N N 94  
A1JK8 C53 H36 SING N N 95  
A1JK8 C54 H37 SING N N 96  
A1JK8 C54 H38 SING N N 97  
A1JK8 C55 H39 SING N N 98  
A1JK8 C55 H40 SING N N 99  
A1JK8 C55 H41 SING N N 100 
A1JK8 C56 H42 SING N N 101 
A1JK8 C58 H43 SING N N 102 
A1JK8 C58 H44 SING N N 103 
A1JK8 C59 H45 SING N N 104 
A1JK8 C59 H46 SING N N 105 
A1JK8 C60 H47 SING N N 106 
A1JK8 C60 H48 SING N N 107 
A1JK8 C60 H49 SING N N 108 
A1JK8 N31 H50 SING N N 109 
A1JK8 N31 H51 SING N N 110 
A1JK8 O21 H52 SING N N 111 
A1JK8 O23 H53 SING N N 112 
A1JK8 O36 H54 SING N N 113 
A1JK8 O38 H55 SING N N 114 
# 
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 
A1JK8 InChI            InChI                1.06  "InChI=1S/C32H54N8O13P2/c1-3-5-6-7-8-9-10-11-12-13-14-21-16-38(15-4-2)37-40(21)32-28(44)26(42)23(52-32)18-50-55(47,48)53-54(45,46)49-17-22-25(41)27(43)31(51-22)39-20-36-24-29(33)34-19-35-30(24)39/h16,19-20,22-23,25-28,31-32,41-44H,3-15,17-18H2,1-2H3,(H3-,33,34,35,45,46,47,48)/p+1/t22-,23-,25-,26-,27-,28-,31-,32+/m1/s1" 
A1JK8 InChIKey         InChI                1.06  GXGCWOFWCBSDFH-ZGLWUQATSA-O                                                                                                                                                                                                                                                                                                      
A1JK8 SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCc1c[n+](CCC)nn1[C@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O"                                                                                                                                                                                               
A1JK8 SMILES           CACTVS               3.385 "CCCCCCCCCCCCc1c[n+](CCC)nn1[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O"                                                                                                                                                                                                         
A1JK8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCc1c[n+](nn1[C@@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)CCC"                                                                                                                                                                                              
A1JK8 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCc1c[n+](nn1C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)CCC"                                                                                                                                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1JK8 
_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-dodecyl-3-propyl-1,2,3-triazol-3-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate" 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1JK8 
_pdbx_chem_comp_pcm.modified_residue_id                ALA 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C60 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   CB 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JK8 "Create component" 2025-07-21 PDBE 
A1JK8 "Initial release"  2025-11-12 RCSB 
# 
