data_A1JK4
# 
_chem_comp.id                                    A1JK4 
_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-ethyl-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                               "C31 H53 N8 O13 P2" 
_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                        807.746 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JK4 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        9S24 
_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 
A1JK4 C24 C1  C 0 1 N N R N N N 8.383  -30.561 -3.086 ? ? ? C24 A1JK4 1   
A1JK4 C26 C2  C 0 1 Y N N N N N 6.291  -29.335 -3.792 ? ? ? C26 A1JK4 2   
A1JK4 C28 C3  C 0 1 Y N N N N N 4.194  -29.934 -4.105 ? ? ? C28 A1JK4 3   
A1JK4 C30 C4  C 0 1 Y N N N N N 4.648  -27.668 -4.232 ? ? ? C30 A1JK4 4   
A1JK4 C32 C5  C 0 1 Y N N N N N 5.995  -27.992 -3.974 ? ? ? C32 A1JK4 5   
A1JK4 C8  C6  C 0 1 N N R N N N 13.577 -28.249 7.276  ? ? ? C8  A1JK4 6   
A1JK4 C9  C7  C 0 1 N N S N N N 13.201 -29.690 6.914  ? ? ? C9  A1JK4 7   
A1JK4 O10 O1  O 0 1 N N N N N N 13.116 -30.547 8.046  ? ? ? O10 A1JK4 8   
A1JK4 C12 C8  C 0 1 N N N N N N 14.089 -29.824 4.522  ? ? ? C12 A1JK4 9   
A1JK4 C18 C9  C 0 1 N N N N N N 10.561 -30.098 -0.446 ? ? ? C18 A1JK4 10  
A1JK4 C11 C10 C 0 1 N N R N N N 14.328 -30.113 5.982  ? ? ? C11 A1JK4 11  
A1JK4 C19 C11 C 0 1 N N R N N N 9.769  -31.078 -1.273 ? ? ? C19 A1JK4 12  
A1JK4 C20 C12 C 0 1 N N S N N N 10.453 -31.554 -2.554 ? ? ? C20 A1JK4 13  
A1JK4 C22 C13 C 0 1 N N R N N N 9.802  -30.684 -3.634 ? ? ? C22 A1JK4 14  
A1JK4 C34 C14 C 0 1 Y N N N N N 8.075  -28.088 -3.564 ? ? ? C34 A1JK4 15  
A1JK4 C41 C15 C 0 1 N N S N N N 15.109 -28.246 7.160  ? ? ? C41 A1JK4 16  
A1JK4 C43 C16 C 0 1 Y N N N N N 16.542 -27.235 8.992  ? ? ? C43 A1JK4 17  
A1JK4 C44 C17 C 0 1 N N N N N N 16.816 -25.923 8.322  ? ? ? C44 A1JK4 18  
A1JK4 C45 C18 C 0 1 N N N N N N 15.700 -24.907 8.547  ? ? ? C45 A1JK4 19  
A1JK4 C46 C19 C 0 1 N N N N N N 16.001 -23.510 8.028  ? ? ? C46 A1JK4 20  
A1JK4 C47 C20 C 0 1 N N N N N N 14.841 -22.556 8.269  ? ? ? C47 A1JK4 21  
A1JK4 C48 C21 C 0 1 N N N N N N 15.160 -21.082 8.071  ? ? ? C48 A1JK4 22  
A1JK4 C49 C22 C 0 1 N N N N N N 15.364 -20.655 6.630  ? ? ? C49 A1JK4 23  
A1JK4 C50 C23 C 0 1 N N N N N N 15.706 -19.179 6.480  ? ? ? C50 A1JK4 24  
A1JK4 C51 C24 C 0 1 N N N N N N 14.666 -18.230 7.059  ? ? ? C51 A1JK4 25  
A1JK4 C52 C25 C 0 1 N N N N N N 13.300 -18.310 6.391  ? ? ? C52 A1JK4 26  
A1JK4 C53 C26 C 0 1 N N N N N N 12.258 -17.402 7.027  ? ? ? C53 A1JK4 27  
A1JK4 C54 C27 C 0 1 N N N N N N 10.849 -17.600 6.494  ? ? ? C54 A1JK4 28  
A1JK4 C55 C28 C 0 1 N N N N N N 9.808  -16.833 7.288  ? ? ? C55 A1JK4 29  
A1JK4 C56 C29 C 0 1 Y N N N N N 16.881 -27.666 10.235 ? ? ? C56 A1JK4 30  
A1JK4 C58 C30 C 0 1 N N N N N N 16.237 -29.725 11.563 ? ? ? C58 A1JK4 31  
A1JK4 C59 C31 C 0 1 N N N N N N 17.296 -30.809 11.617 ? ? ? C59 A1JK4 32  
A1JK4 N25 N1  N 0 1 Y N N N N N 7.637  -29.385 -3.522 ? ? ? N25 A1JK4 33  
A1JK4 N27 N2  N 0 1 Y N N N N N 5.434  -30.358 -3.850 ? ? ? N27 A1JK4 34  
A1JK4 N29 N3  N 0 1 Y N N N N N 3.758  -28.684 -4.296 ? ? ? N29 A1JK4 35  
A1JK4 N31 N4  N 0 1 N N N N N N 4.198  -26.417 -4.362 ? ? ? N31 A1JK4 36  
A1JK4 N33 N5  N 0 1 Y N N N N N 7.134  -27.215 -3.829 ? ? ? N33 A1JK4 37  
A1JK4 N42 N6  N 0 1 Y N N N N N 15.781 -28.226 8.454  ? ? ? N42 A1JK4 38  
A1JK4 N57 N7  N 0 1 Y N N N N N 16.309 -28.873 10.370 ? ? ? N57 A1JK4 39  
A1JK4 N60 N8  N 0 1 Y N N N N N 15.636 -29.238 9.298  ? ? ? N60 A1JK4 40  
A1JK4 O13 O2  O 0 1 N N N N N N 13.136 -30.804 4.060  ? ? ? O13 A1JK4 41  
A1JK4 O15 O3  O 0 1 N N N N N N 12.209 -29.602 2.122  ? ? ? O15 A1JK4 42  
A1JK4 O17 O4  O 0 1 N N N N N N 11.739 -30.792 0.011  ? ? ? O17 A1JK4 43  
A1JK4 O21 O5  O 0 1 N N N N N N 10.186 -32.937 -2.750 ? ? ? O21 A1JK4 44  
A1JK4 O23 O6  O 0 1 N N N N N N 9.794  -31.351 -4.892 ? ? ? O23 A1JK4 45  
A1JK4 O35 O7  O 0 1 N N N N N N 8.518  -30.480 -1.680 ? ? ? O35 A1JK4 46  
A1JK4 O36 O8  O 0 1 N N N N N N 13.985 -31.018 1.045  ? ? ? O36 A1JK4 47  
A1JK4 O37 O9  O 0 1 N N N N N N 13.256 -28.803 -0.001 ? ? ? O37 A1JK4 48  
A1JK4 O38 O10 O 0 1 N N N N N N 11.036 -31.643 3.025  ? ? ? O38 A1JK4 49  
A1JK4 O39 O11 O 0 1 N N N N N N 11.032 -29.454 4.326  ? ? ? O39 A1JK4 50  
A1JK4 O40 O12 O 0 1 N N N N N N 15.496 -29.410 6.450  ? ? ? O40 A1JK4 51  
A1JK4 O7  O13 O 0 1 N N N N N N 13.184 -27.947 8.611  ? ? ? O7  A1JK4 52  
A1JK4 P14 P1  P 0 1 N N N N N N 11.730 -30.398 3.426  ? ? ? P14 A1JK4 53  
A1JK4 P16 P2  P 0 1 N N N N N N 12.922 -30.028 0.755  ? ? ? P16 A1JK4 54  
A1JK4 H1  H1  H 0 1 N N N N N N 7.824  -31.469 -3.358 ? ? ? H1  A1JK4 55  
A1JK4 H2  H2  H 0 1 N N N N N N 3.440  -30.705 -4.165 ? ? ? H2  A1JK4 56  
A1JK4 H3  H3  H 0 1 N N N N N N 13.139 -27.547 6.551  ? ? ? H3  A1JK4 57  
A1JK4 H4  H4  H 0 1 N N N N N N 12.252 -29.686 6.358  ? ? ? H4  A1JK4 58  
A1JK4 H5  H5  H 0 1 N N N N N N 12.406 -30.260 8.608  ? ? ? H5  A1JK4 59  
A1JK4 H6  H6  H 0 1 N N N N N N 15.029 -29.913 3.958  ? ? ? H6  A1JK4 60  
A1JK4 H7  H7  H 0 1 N N N N N N 13.682 -28.810 4.397  ? ? ? H7  A1JK4 61  
A1JK4 H8  H8  H 0 1 N N N N N N 10.847 -29.230 -1.059 ? ? ? H8  A1JK4 62  
A1JK4 H9  H9  H 0 1 N N N N N N 9.964  -29.759 0.414  ? ? ? H9  A1JK4 63  
A1JK4 H10 H10 H 0 1 N N N N N N 14.484 -31.195 6.101  ? ? ? H10 A1JK4 64  
A1JK4 H11 H11 H 0 1 N N N N N N 9.559  -31.961 -0.652 ? ? ? H11 A1JK4 65  
A1JK4 H12 H12 H 0 1 N N N N N N 11.533 -31.351 -2.505 ? ? ? H12 A1JK4 66  
A1JK4 H13 H13 H 0 1 N N N N N N 10.288 -29.699 -3.685 ? ? ? H13 A1JK4 67  
A1JK4 H14 H14 H 0 1 N N N N N N 9.104  -27.809 -3.394 ? ? ? H14 A1JK4 68  
A1JK4 H15 H15 H 0 1 N N N N N N 15.404 -27.353 6.590  ? ? ? H15 A1JK4 69  
A1JK4 H16 H16 H 0 1 N N N N N N 16.924 -26.095 7.241  ? ? ? H16 A1JK4 70  
A1JK4 H17 H17 H 0 1 N N N N N N 17.754 -25.511 8.723  ? ? ? H17 A1JK4 71  
A1JK4 H18 H18 H 0 1 N N N N N N 15.512 -24.838 9.629  ? ? ? H18 A1JK4 72  
A1JK4 H19 H19 H 0 1 N N N N N N 14.795 -25.274 8.040  ? ? ? H19 A1JK4 73  
A1JK4 H20 H20 H 0 1 N N N N N N 16.197 -23.566 6.947  ? ? ? H20 A1JK4 74  
A1JK4 H21 H21 H 0 1 N N N N N N 16.893 -23.123 8.543  ? ? ? H21 A1JK4 75  
A1JK4 H22 H22 H 0 1 N N N N N N 14.030 -22.824 7.576  ? ? ? H22 A1JK4 76  
A1JK4 H23 H23 H 0 1 N N N N N N 14.498 -22.693 9.305  ? ? ? H23 A1JK4 77  
A1JK4 H24 H24 H 0 1 N N N N N N 16.082 -20.855 8.627  ? ? ? H24 A1JK4 78  
A1JK4 H25 H25 H 0 1 N N N N N N 14.328 -20.495 8.486  ? ? ? H25 A1JK4 79  
A1JK4 H26 H26 H 0 1 N N N N N N 14.438 -20.857 6.072  ? ? ? H26 A1JK4 80  
A1JK4 H27 H27 H 0 1 N N N N N N 16.186 -21.249 6.203  ? ? ? H27 A1JK4 81  
A1JK4 H28 H28 H 0 1 N N N N N N 16.663 -18.994 6.991  ? ? ? H28 A1JK4 82  
A1JK4 H29 H29 H 0 1 N N N N N N 15.814 -18.958 5.408  ? ? ? H29 A1JK4 83  
A1JK4 H30 H30 H 0 1 N N N N N N 15.041 -17.202 6.952  ? ? ? H30 A1JK4 84  
A1JK4 H31 H31 H 0 1 N N N N N N 14.541 -18.466 8.126  ? ? ? H31 A1JK4 85  
A1JK4 H32 H32 H 0 1 N N N N N N 12.942 -19.348 6.454  ? ? ? H32 A1JK4 86  
A1JK4 H33 H33 H 0 1 N N N N N N 13.412 -18.025 5.335  ? ? ? H33 A1JK4 87  
A1JK4 H34 H34 H 0 1 N N N N N N 12.247 -17.595 8.110  ? ? ? H34 A1JK4 88  
A1JK4 H35 H35 H 0 1 N N N N N N 12.552 -16.358 6.844  ? ? ? H35 A1JK4 89  
A1JK4 H36 H36 H 0 1 N N N N N N 10.817 -17.258 5.449  ? ? ? H36 A1JK4 90  
A1JK4 H37 H37 H 0 1 N N N N N N 10.604 -18.672 6.536  ? ? ? H37 A1JK4 91  
A1JK4 H38 H38 H 0 1 N N N N N N 8.812  -17.014 6.858  ? ? ? H38 A1JK4 92  
A1JK4 H39 H39 H 0 1 N N N N N N 9.823  -17.171 8.335  ? ? ? H39 A1JK4 93  
A1JK4 H40 H40 H 0 1 N N N N N N 10.035 -15.757 7.247  ? ? ? H40 A1JK4 94  
A1JK4 H41 H41 H 0 1 N N N N N N 17.485 -27.146 10.963 ? ? ? H41 A1JK4 95  
A1JK4 H42 H42 H 0 1 N N N N N N 16.352 -29.086 12.451 ? ? ? H42 A1JK4 96  
A1JK4 H43 H43 H 0 1 N N N N N N 15.248 -30.207 11.584 ? ? ? H43 A1JK4 97  
A1JK4 H44 H44 H 0 1 N N N N N N 17.172 -31.398 12.537 ? ? ? H44 A1JK4 98  
A1JK4 H45 H45 H 0 1 N N N N N N 17.191 -31.468 10.743 ? ? ? H45 A1JK4 99  
A1JK4 H46 H46 H 0 1 N N N N N N 18.294 -30.347 11.610 ? ? ? H46 A1JK4 100 
A1JK4 H47 H47 H 0 1 N N N N N N 3.207  -26.431 -4.495 ? ? ? H47 A1JK4 101 
A1JK4 H48 H48 H 0 1 N N N N N N 4.416  -25.897 -3.536 ? ? ? H48 A1JK4 102 
A1JK4 H49 H49 H 0 1 N N N N N N 10.605 -33.441 -2.063 ? ? ? H49 A1JK4 103 
A1JK4 H50 H50 H 0 1 N N N N N N 10.683 -31.420 -5.220 ? ? ? H50 A1JK4 104 
A1JK4 H51 H51 H 0 1 N N N N N N 14.808 -30.715 0.680  ? ? ? H51 A1JK4 105 
A1JK4 H52 H52 H 0 1 N N N N N N 10.173 -29.797 4.541  ? ? ? H52 A1JK4 106 
A1JK4 H53 H53 H 0 1 N N N N N N 13.425 -27.051 8.818  ? ? ? H53 A1JK4 107 
# 
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 
A1JK4 O23 C22 SING N N 1   
A1JK4 N31 C30 SING N N 2   
A1JK4 N29 C30 DOUB Y N 3   
A1JK4 N29 C28 SING Y N 4   
A1JK4 C30 C32 SING Y N 5   
A1JK4 C28 N27 DOUB Y N 6   
A1JK4 C32 N33 SING Y N 7   
A1JK4 C32 C26 DOUB Y N 8   
A1JK4 N27 C26 SING Y N 9   
A1JK4 N33 C34 DOUB Y N 10  
A1JK4 C26 N25 SING Y N 11  
A1JK4 C22 C24 SING N N 12  
A1JK4 C22 C20 SING N N 13  
A1JK4 C34 N25 SING Y N 14  
A1JK4 N25 C24 SING N N 15  
A1JK4 C24 O35 SING N N 16  
A1JK4 O21 C20 SING N N 17  
A1JK4 C20 C19 SING N N 18  
A1JK4 O35 C19 SING N N 19  
A1JK4 C19 C18 SING N N 20  
A1JK4 C18 O17 SING N N 21  
A1JK4 O37 P16 DOUB N N 22  
A1JK4 O17 P16 SING N N 23  
A1JK4 P16 O36 SING N N 24  
A1JK4 P16 O15 SING N N 25  
A1JK4 O15 P14 SING N N 26  
A1JK4 O38 P14 DOUB N N 27  
A1JK4 P14 O13 SING N N 28  
A1JK4 P14 O39 SING N N 29  
A1JK4 O13 C12 SING N N 30  
A1JK4 C12 C11 SING N N 31  
A1JK4 C11 O40 SING N N 32  
A1JK4 C11 C9  SING N N 33  
A1JK4 C52 C53 SING N N 34  
A1JK4 C52 C51 SING N N 35  
A1JK4 O40 C41 SING N N 36  
A1JK4 C50 C49 SING N N 37  
A1JK4 C50 C51 SING N N 38  
A1JK4 C54 C53 SING N N 39  
A1JK4 C54 C55 SING N N 40  
A1JK4 C49 C48 SING N N 41  
A1JK4 C9  C8  SING N N 42  
A1JK4 C9  O10 SING N N 43  
A1JK4 C41 C8  SING N N 44  
A1JK4 C41 N42 SING N N 45  
A1JK4 C8  O7  SING N N 46  
A1JK4 C46 C47 SING N N 47  
A1JK4 C46 C45 SING N N 48  
A1JK4 C48 C47 SING N N 49  
A1JK4 C44 C45 SING N N 50  
A1JK4 C44 C43 SING N N 51  
A1JK4 N42 C43 SING Y N 52  
A1JK4 N42 N60 SING Y N 53  
A1JK4 C43 C56 DOUB Y N 54  
A1JK4 N60 N57 DOUB Y N 55  
A1JK4 C56 N57 SING Y N 56  
A1JK4 N57 C58 SING N N 57  
A1JK4 C58 C59 SING N N 58  
A1JK4 C24 H1  SING N N 59  
A1JK4 C28 H2  SING N N 60  
A1JK4 C8  H3  SING N N 61  
A1JK4 C9  H4  SING N N 62  
A1JK4 O10 H5  SING N N 63  
A1JK4 C12 H6  SING N N 64  
A1JK4 C12 H7  SING N N 65  
A1JK4 C18 H8  SING N N 66  
A1JK4 C18 H9  SING N N 67  
A1JK4 C11 H10 SING N N 68  
A1JK4 C19 H11 SING N N 69  
A1JK4 C20 H12 SING N N 70  
A1JK4 C22 H13 SING N N 71  
A1JK4 C34 H14 SING N N 72  
A1JK4 C41 H15 SING N N 73  
A1JK4 C44 H16 SING N N 74  
A1JK4 C44 H17 SING N N 75  
A1JK4 C45 H18 SING N N 76  
A1JK4 C45 H19 SING N N 77  
A1JK4 C46 H20 SING N N 78  
A1JK4 C46 H21 SING N N 79  
A1JK4 C47 H22 SING N N 80  
A1JK4 C47 H23 SING N N 81  
A1JK4 C48 H24 SING N N 82  
A1JK4 C48 H25 SING N N 83  
A1JK4 C49 H26 SING N N 84  
A1JK4 C49 H27 SING N N 85  
A1JK4 C50 H28 SING N N 86  
A1JK4 C50 H29 SING N N 87  
A1JK4 C51 H30 SING N N 88  
A1JK4 C51 H31 SING N N 89  
A1JK4 C52 H32 SING N N 90  
A1JK4 C52 H33 SING N N 91  
A1JK4 C53 H34 SING N N 92  
A1JK4 C53 H35 SING N N 93  
A1JK4 C54 H36 SING N N 94  
A1JK4 C54 H37 SING N N 95  
A1JK4 C55 H38 SING N N 96  
A1JK4 C55 H39 SING N N 97  
A1JK4 C55 H40 SING N N 98  
A1JK4 C56 H41 SING N N 99  
A1JK4 C58 H42 SING N N 100 
A1JK4 C58 H43 SING N N 101 
A1JK4 C59 H44 SING N N 102 
A1JK4 C59 H45 SING N N 103 
A1JK4 C59 H46 SING N N 104 
A1JK4 N31 H47 SING N N 105 
A1JK4 N31 H48 SING N N 106 
A1JK4 O21 H49 SING N N 107 
A1JK4 O23 H50 SING N N 108 
A1JK4 O36 H51 SING N N 109 
A1JK4 O39 H52 SING N N 110 
A1JK4 O7  H53 SING N N 111 
# 
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 
A1JK4 InChI            InChI                1.06  "InChI=1S/C31H53N8O13P2/c1-3-5-6-7-8-9-10-11-12-13-14-20-15-37(4-2)36-39(20)31-27(43)25(41)22(51-31)17-49-54(46,47)52-53(44,45)48-16-21-24(40)26(42)30(50-21)38-19-35-23-28(32)33-18-34-29(23)38/h15,18-19,21-22,24-27,30-31,40-43H,3-14,16-17H2,1-2H3,(H,44,45)(H,46,47)(H2,32,33,34)/t21-,22-,24-,25-,26-,27-,30-,31+/m1/s1" 
A1JK4 InChIKey         InChI                1.06  GFWUQLJUIKZAGW-VOYHIKFRSA-N                                                                                                                                                                                                                                                                                                    
A1JK4 SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCc1c[n](CC)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"                                                                                                                                                                                               
A1JK4 SMILES           CACTVS               3.385 "CCCCCCCCCCCCc1c[n](CC)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"                                                                                                                                                                                                         
A1JK4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCC1=C[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)CC"                                                                                                                                                                                            
A1JK4 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCC1=C[N](=NN1C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)CC"                                                                                                                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1JK4 
_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-ethyl-1,2,3$l^{4}-triazacyclopenta-2,4-dien-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                            A1JK4 
_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               C59 
_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 
A1JK4 "Create component" 2025-07-21 PDBE 
A1JK4 "Initial release"  2025-11-12 RCSB 
# 
