data_A1AT8
# 
_chem_comp.id                                    A1AT8 
_chem_comp.name                                  "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(3-oxo-3-phenylpropanamido)ethyl]amino}propyl)amino]butyl dihydrogen diphosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H43 N8 O18 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-03 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        896.627 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AT8 
_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        9C3W 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AT8 C14 C1  C 0 1 N N N N N N 49.505 -33.150 9.641  0.924   3.882  -2.913 C14 A1AT8 1   
A1AT8 C11 C2  C 0 1 N N N N N N 48.295 -35.345 10.000 0.151   5.146  -0.901 C11 A1AT8 2   
A1AT8 C10 C3  C 0 1 Y N N N N N 41.985 -35.312 14.600 -8.385  -5.740 -3.116 C10 A1AT8 3   
A1AT8 C12 C4  C 0 1 N N N N N N 48.108 -33.806 9.703  0.477   5.249  -2.393 C12 A1AT8 4   
A1AT8 C13 C5  C 0 1 N N R N N N 47.373 -33.644 8.312  1.600   6.267  -2.600 C13 A1AT8 5   
A1AT8 C01 C6  C 0 1 N N N N N N 48.312 -39.019 11.921 -5.424  0.055  1.638  C01 A1AT8 6   
A1AT8 C02 C7  C 0 1 N N R N N N 47.404 -39.256 13.071 -6.507  -0.442 0.678  C02 A1AT8 7   
A1AT8 C03 C8  C 0 1 N N R N N N 45.220 -38.202 13.298 -6.893  -2.302 -0.645 C03 A1AT8 8   
A1AT8 C04 C9  C 0 1 N N R N N N 45.148 -39.336 12.407 -7.498  -2.668 0.734  C04 A1AT8 9   
A1AT8 C05 C10 C 0 1 N N S N N N 46.315 -40.168 12.697 -7.537  -1.294 1.446  C05 A1AT8 10  
A1AT8 C06 C11 C 0 1 Y N N N N N 45.159 -36.310 11.613 -4.918  -3.783 -1.171 C06 A1AT8 11  
A1AT8 C07 C12 C 0 1 Y N N N N N 43.502 -35.051 12.487 -5.840  -5.347 -2.356 C07 A1AT8 12  
A1AT8 C08 C13 C 0 1 Y N N N N N 43.664 -36.209 13.360 -6.854  -4.443 -1.995 C08 A1AT8 13  
A1AT8 C09 C14 C 0 1 Y N N N N N 42.495 -34.105 12.859 -6.193  -6.461 -3.137 C09 A1AT8 14  
A1AT8 C15 C15 C 0 1 N N N N N N 47.322 -33.151 10.869 -0.769  5.702  -3.157 C15 A1AT8 15  
A1AT8 C16 C16 C 0 1 N N N N N N 46.879 -32.213 8.051  2.779   5.896  -1.737 C16 A1AT8 16  
A1AT8 C17 C17 C 0 1 N N N N N N 45.024 -30.361 8.301  4.572   4.369  -1.112 C17 A1AT8 17  
A1AT8 C18 C18 C 0 1 N N N N N N 45.120 -29.577 9.606  5.208   3.082  -1.642 C18 A1AT8 18  
A1AT8 C19 C19 C 0 1 N N N N N N 44.163 -28.325 9.618  6.324   2.658  -0.723 C19 A1AT8 19  
A1AT8 C20 C20 C 0 1 N N N N N N 43.545 -25.961 10.404 8.116   1.131  -0.098 C20 A1AT8 20  
A1AT8 C21 C21 C 0 1 N N N N N N 44.059 -24.850 11.385 8.753   -0.156 -0.628 C21 A1AT8 21  
A1AT8 C22 C22 C 0 1 N N N N N N 43.167 -23.306 13.282 10.545  -1.683 -0.003 C22 A1AT8 22  
A1AT8 C23 C23 C 0 1 N N N N N N 44.485 -22.468 13.399 11.661  -2.108 0.916  C23 A1AT8 23  
A1AT8 C24 C24 C 0 1 N N N N N N 44.523 -21.572 14.687 12.288  -3.375 0.395  C24 A1AT8 24  
A1AT8 C25 C25 C 0 1 Y N N N N N 45.720 -20.571 14.953 13.407  -3.996 1.121  C25 A1AT8 25  
A1AT8 C26 C26 C 0 1 Y N N N N N 46.977 -20.850 14.582 13.991  -5.172 0.640  C26 A1AT8 26  
A1AT8 C27 C27 C 0 1 Y N N N N N 48.132 -19.841 14.879 15.040  -5.747 1.326  C27 A1AT8 27  
A1AT8 C28 C28 C 0 1 Y N N N N N 47.879 -18.700 15.488 15.514  -5.164 2.488  C28 A1AT8 28  
A1AT8 C29 C29 C 0 1 Y N N N N N 46.425 -18.372 15.934 14.942  -4.000 2.971  C29 A1AT8 29  
A1AT8 C30 C30 C 0 1 Y N N N N N 45.438 -19.234 15.678 13.896  -3.409 2.293  C30 A1AT8 30  
A1AT8 N01 N1  N 0 1 Y N N N N N 44.680 -36.971 12.789 -6.242  -3.468 -1.249 N01 A1AT8 31  
A1AT8 N02 N2  N 0 1 Y N N N N N 44.418 -35.121 11.428 -4.685  -4.885 -1.821 N02 A1AT8 32  
A1AT8 N03 N3  N 0 1 Y N N N N N 41.802 -34.302 13.892 -7.466  -6.614 -3.484 N03 A1AT8 33  
A1AT8 N04 N4  N 0 1 Y N N N N N 42.834 -36.275 14.442 -8.100  -4.677 -2.394 N04 A1AT8 34  
A1AT8 N05 N5  N 0 1 N N N N N N 42.297 -32.920 12.018 -5.238  -7.385 -3.523 N05 A1AT8 35  
A1AT8 N06 N6  N 0 1 N N N N N N 45.534 -31.748 8.542  3.487   4.782  -2.007 N06 A1AT8 36  
A1AT8 N07 N7  N 0 1 N N N N N N 44.477 -27.133 10.409 7.032   1.543  -0.992 N07 A1AT8 37  
A1AT8 N08 N8  N 0 1 N N N N N N 43.004 -24.424 12.311 9.837   -0.568 0.266  N08 A1AT8 38  
A1AT8 O01 O1  O 0 1 N N N N N N 49.320 -35.887 9.163  -0.899  4.195  -0.708 O01 A1AT8 39  
A1AT8 O02 O2  O 0 1 N N N N N N 48.504 -38.419 8.347  -2.566  2.638  0.598  O02 A1AT8 40  
A1AT8 O03 O3  O 0 1 N N N N N N 47.690 -38.181 10.963 -4.531  0.925  0.939  O03 A1AT8 41  
A1AT8 O04 O4  O 0 1 N N N N N N 47.085 -40.267 9.502  -3.724  2.393  2.827  O04 A1AT8 42  
A1AT8 O05 O5  O 0 1 N N N N N N 45.984 -38.134 9.002  -2.209  0.510  2.101  O05 A1AT8 43  
A1AT8 O06 O6  O 0 1 N N N N N N 50.127 -36.975 6.928  -2.222  5.129  1.363  O06 A1AT8 44  
A1AT8 O07 O7  O 0 1 N N N N N N 47.774 -36.264 7.069  -0.398  3.407  1.637  O07 A1AT8 45  
A1AT8 O08 O8  O 0 1 N N N N N N 46.739 -37.950 13.554 -5.920  -1.284 -0.327 O08 A1AT8 46  
A1AT8 O09 O9  O 0 1 N N N N N N 43.927 -40.082 12.664 -8.815  -3.204 0.588  O09 A1AT8 47  
A1AT8 O10 O10 O 0 1 N N N N N N 46.033 -41.052 13.836 -8.839  -0.715 1.345  O10 A1AT8 48  
A1AT8 O11 O11 O 0 1 N N N N N N 48.434 -42.081 13.719 -9.818  -1.359 3.581  O11 A1AT8 49  
A1AT8 O12 O12 O 0 1 N N N N N N 46.498 -43.553 13.314 -8.928  0.991  3.344  O12 A1AT8 50  
A1AT8 O13 O13 O 0 1 N N N N N N 46.962 -42.712 15.600 -11.150 0.242  2.155  O13 A1AT8 51  
A1AT8 O14 O14 O 0 1 N N N N N N 47.571 -31.507 7.425  3.090   6.601  -0.801 O14 A1AT8 52  
A1AT8 O15 O15 O 0 1 N N N N N N 46.284 -34.484 8.234  1.136   7.569  -2.238 O15 A1AT8 53  
A1AT8 O16 O16 O 0 1 N N N N N N 43.158 -28.345 8.985  6.584   3.320  0.260  O16 A1AT8 54  
A1AT8 O17 O17 O 0 1 N N N N N N 42.248 -23.047 13.984 10.285  -2.345 -0.986 O17 A1AT8 55  
A1AT8 O18 O18 O 0 1 N N N N N N 43.650 -21.643 15.485 11.870  -3.883 -0.624 O18 A1AT8 56  
A1AT8 P01 P1  P 0 1 N N N N N N 48.923 -36.872 7.842  -1.497  3.833  0.742  P01 A1AT8 57  
A1AT8 P02 P2  P 0 1 N N N N N N 47.280 -38.772 9.454  -3.267  1.633  1.643  P02 A1AT8 58  
A1AT8 P03 P3  P 0 1 N N N N N N 47.007 -42.376 14.116 -9.687  -0.235 2.627  P03 A1AT8 59  
A1AT8 H19 H1  H 0 1 N N N N N N 49.397 -32.075 9.435  0.087   3.185  -2.871 H19 A1AT8 60  
A1AT8 H21 H2  H 0 1 N N N N N N 50.018 -33.289 10.604 1.265   3.979  -3.944 H21 A1AT8 61  
A1AT8 H20 H3  H 0 1 N N N N N N 50.095 -33.620 8.840  1.740   3.508  -2.295 H20 A1AT8 62  
A1AT8 H17 H4  H 0 1 N N N N N N 47.349 -35.871 9.803  1.038   4.823  -0.357 H17 A1AT8 63  
A1AT8 H18 H5  H 0 1 N N N N N N 48.577 -35.480 11.055 -0.168  6.120  -0.531 H18 A1AT8 64  
A1AT8 H14 H6  H 0 1 N N N N N N 41.345 -35.394 15.466 -9.408  -5.900 -3.424 H14 A1AT8 65  
A1AT8 H05 H7  H 0 1 N N N N N N 48.100 -33.898 7.526  1.902   6.267  -3.647 H05 A1AT8 66  
A1AT8 H06 H8  H 0 1 N N N N N N 48.561 -39.982 11.452 -5.889  0.598  2.461  H06 A1AT8 67  
A1AT8 H07 H9  H 0 1 N N N N N N 49.233 -38.537 12.280 -4.869  -0.796 2.032  H07 A1AT8 68  
A1AT8 H01 H10 H 0 1 N N N N N N 47.977 -39.688 13.905 -7.003  0.407  0.207  H01 A1AT8 69  
A1AT8 H02 H11 H 0 1 N N N N N N 44.745 -38.451 14.258 -7.662  -1.907 -1.309 H02 A1AT8 70  
A1AT8 H03 H12 H 0 1 N N N N N N 45.175 -39.001 11.360 -6.853  -3.365 1.269  H03 A1AT8 71  
A1AT8 H04 H13 H 0 1 N N N N N N 46.596 -40.759 11.813 -7.244  -1.397 2.491  H04 A1AT8 72  
A1AT8 H13 H14 H 0 1 N N N N N N 45.955 -36.662 10.973 -4.173  -3.202 -0.647 H13 A1AT8 73  
A1AT8 H24 H15 H 0 1 N N N N N N 47.190 -32.078 10.666 -1.053  6.702  -2.828 H24 A1AT8 74  
A1AT8 H22 H16 H 0 1 N N N N N N 46.337 -33.631 10.962 -0.555  5.718  -4.225 H22 A1AT8 75  
A1AT8 H23 H17 H 0 1 N N N N N N 47.882 -33.280 11.807 -1.588  5.010  -2.960 H23 A1AT8 76  
A1AT8 H28 H18 H 0 1 N N N N N N 45.634 -29.871 7.528  4.172   4.192  -0.114 H28 A1AT8 77  
A1AT8 H27 H19 H 0 1 N N N N N N 43.976 -30.403 7.970  5.325   5.156  -1.069 H27 A1AT8 78  
A1AT8 H30 H20 H 0 1 N N N N N N 44.846 -30.241 10.439 4.454   2.296  -1.686 H30 A1AT8 79  
A1AT8 H29 H21 H 0 1 N N N N N N 46.156 -29.232 9.737  5.607   3.259  -2.641 H29 A1AT8 80  
A1AT8 H33 H22 H 0 1 N N N N N N 43.488 -25.548 9.386  7.717   0.954  0.901  H33 A1AT8 81  
A1AT8 H32 H23 H 0 1 N N N N N N 42.545 -26.291 10.722 8.870   1.917  -0.054 H32 A1AT8 82  
A1AT8 H35 H24 H 0 1 N N N N N N 44.905 -25.248 11.965 7.999   -0.942 -0.672 H35 A1AT8 83  
A1AT8 H34 H25 H 0 1 N N N N N N 44.393 -23.981 10.799 9.152   0.021  -1.627 H34 A1AT8 84  
A1AT8 H37 H26 H 0 1 N N N N N N 45.340 -23.160 13.426 12.415  -1.321 0.961  H37 A1AT8 85  
A1AT8 H38 H27 H 0 1 N N N N N N 44.568 -21.818 12.516 11.262  -2.284 1.915  H38 A1AT8 86  
A1AT8 H39 H28 H 0 1 N N N N N N 47.193 -21.778 14.074 13.622  -5.628 -0.267 H39 A1AT8 87  
A1AT8 H40 H29 H 0 1 N N N N N N 49.143 -20.080 14.584 15.492  -6.655 0.956  H40 A1AT8 88  
A1AT8 H41 H30 H 0 1 N N N N N N 48.677 -17.997 15.676 16.335  -5.620 3.021  H41 A1AT8 89  
A1AT8 H42 H31 H 0 1 N N N N N N 46.214 -17.447 16.451 15.317  -3.551 3.878  H42 A1AT8 90  
A1AT8 H43 H32 H 0 1 N N N N N N 44.429 -18.995 15.981 13.453  -2.498 2.668  H43 A1AT8 91  
A1AT8 H15 H33 H 0 1 N N N N N N 41.566 -32.356 12.402 -4.313  -7.268 -3.255 H15 A1AT8 92  
A1AT8 H16 H34 H 0 1 N N N N N N 43.144 -32.389 11.985 -5.493  -8.151 -4.062 H16 A1AT8 93  
A1AT8 H25 H35 H 0 1 N N N N N N 44.959 -32.390 9.049  3.278   4.253  -2.792 H25 A1AT8 94  
A1AT8 H31 H36 H 0 1 N N N N N N 45.315 -27.102 10.953 6.823   1.014  -1.778 H31 A1AT8 95  
A1AT8 H36 H37 H 0 1 N N N N N N 42.130 -24.909 12.289 10.046  -0.039 1.052  H36 A1AT8 96  
A1AT8 H1  H38 H 0 1 N N N N N N 45.335 -38.810 8.848  -1.867  -0.028 1.374  H1  A1AT8 97  
A1AT8 H2  H39 H 0 1 N N N N N N 49.903 -36.637 6.069  -2.954  5.464  0.828  H2  A1AT8 98  
A1AT8 H10 H40 H 0 1 N N N N N N 43.881 -40.828 12.077 -8.852  -4.019 0.069  H10 A1AT8 99  
A1AT8 H3  H41 H 0 1 N N N N N N 47.182 -43.859 12.730 -8.807  1.764  2.776  H3  A1AT8 100 
A1AT8 H4  H42 H 0 1 N N N N N N 47.839 -42.665 15.962 -11.717 0.546  2.877  H4  A1AT8 101 
A1AT8 H26 H43 H 0 1 N N N N N N 46.540 -35.297 7.814  0.850   7.643  -1.317 H26 A1AT8 102 
# 
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 
A1AT8 O01 P01 SING N N 1   
A1AT8 O01 C11 SING N N 2   
A1AT8 P01 O02 SING N N 3   
A1AT8 P01 O06 SING N N 4   
A1AT8 P01 O07 DOUB N N 5   
A1AT8 O02 P02 SING N N 6   
A1AT8 P02 O03 SING N N 7   
A1AT8 P02 O04 DOUB N N 8   
A1AT8 P02 O05 SING N N 9   
A1AT8 O03 C01 SING N N 10  
A1AT8 C01 C02 SING N N 11  
A1AT8 C02 O08 SING N N 12  
A1AT8 C02 C05 SING N N 13  
A1AT8 O08 C03 SING N N 14  
A1AT8 C03 C04 SING N N 15  
A1AT8 C03 N01 SING N N 16  
A1AT8 C04 C05 SING N N 17  
A1AT8 C04 O09 SING N N 18  
A1AT8 C05 O10 SING N N 19  
A1AT8 O10 P03 SING N N 20  
A1AT8 P03 O11 DOUB N N 21  
A1AT8 P03 O12 SING N N 22  
A1AT8 P03 O13 SING N N 23  
A1AT8 N01 C06 SING Y N 24  
A1AT8 N01 C08 SING Y N 25  
A1AT8 C06 N02 DOUB Y N 26  
A1AT8 N02 C07 SING Y N 27  
A1AT8 C07 C08 DOUB Y N 28  
A1AT8 C07 C09 SING Y N 29  
A1AT8 C08 N04 SING Y N 30  
A1AT8 C09 N03 DOUB Y N 31  
A1AT8 C09 N05 SING N N 32  
A1AT8 N03 C10 SING Y N 33  
A1AT8 C10 N04 DOUB Y N 34  
A1AT8 C11 C12 SING N N 35  
A1AT8 C12 C13 SING N N 36  
A1AT8 C12 C14 SING N N 37  
A1AT8 C12 C15 SING N N 38  
A1AT8 C13 C16 SING N N 39  
A1AT8 C13 O15 SING N N 40  
A1AT8 C16 N06 SING N N 41  
A1AT8 C16 O14 DOUB N N 42  
A1AT8 N06 C17 SING N N 43  
A1AT8 C17 C18 SING N N 44  
A1AT8 C18 C19 SING N N 45  
A1AT8 C19 N07 SING N N 46  
A1AT8 C19 O16 DOUB N N 47  
A1AT8 N07 C20 SING N N 48  
A1AT8 C20 C21 SING N N 49  
A1AT8 C21 N08 SING N N 50  
A1AT8 N08 C22 SING N N 51  
A1AT8 C22 C23 SING N N 52  
A1AT8 C22 O17 DOUB N N 53  
A1AT8 C23 C24 SING N N 54  
A1AT8 C24 C25 SING N N 55  
A1AT8 C24 O18 DOUB N N 56  
A1AT8 C25 C26 DOUB Y N 57  
A1AT8 C25 C30 SING Y N 58  
A1AT8 C26 C27 SING Y N 59  
A1AT8 C27 C28 DOUB Y N 60  
A1AT8 C28 C29 SING Y N 61  
A1AT8 C29 C30 DOUB Y N 62  
A1AT8 C14 H19 SING N N 63  
A1AT8 C14 H21 SING N N 64  
A1AT8 C14 H20 SING N N 65  
A1AT8 C11 H17 SING N N 66  
A1AT8 C11 H18 SING N N 67  
A1AT8 C10 H14 SING N N 68  
A1AT8 C13 H05 SING N N 69  
A1AT8 C01 H06 SING N N 70  
A1AT8 C01 H07 SING N N 71  
A1AT8 C02 H01 SING N N 72  
A1AT8 C03 H02 SING N N 73  
A1AT8 C04 H03 SING N N 74  
A1AT8 C05 H04 SING N N 75  
A1AT8 C06 H13 SING N N 76  
A1AT8 C15 H24 SING N N 77  
A1AT8 C15 H22 SING N N 78  
A1AT8 C15 H23 SING N N 79  
A1AT8 C17 H28 SING N N 80  
A1AT8 C17 H27 SING N N 81  
A1AT8 C18 H30 SING N N 82  
A1AT8 C18 H29 SING N N 83  
A1AT8 C20 H33 SING N N 84  
A1AT8 C20 H32 SING N N 85  
A1AT8 C21 H35 SING N N 86  
A1AT8 C21 H34 SING N N 87  
A1AT8 C23 H37 SING N N 88  
A1AT8 C23 H38 SING N N 89  
A1AT8 C26 H39 SING N N 90  
A1AT8 C27 H40 SING N N 91  
A1AT8 C28 H41 SING N N 92  
A1AT8 C29 H42 SING N N 93  
A1AT8 C30 H43 SING N N 94  
A1AT8 N05 H15 SING N N 95  
A1AT8 N05 H16 SING N N 96  
A1AT8 N06 H25 SING N N 97  
A1AT8 N07 H31 SING N N 98  
A1AT8 N08 H36 SING N N 99  
A1AT8 O05 H1  SING N N 100 
A1AT8 O06 H2  SING N N 101 
A1AT8 O09 H10 SING N N 102 
A1AT8 O12 H3  SING N N 103 
A1AT8 O13 H4  SING N N 104 
A1AT8 O15 H26 SING N N 105 
# 
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 
A1AT8 SMILES           ACDLabs              12.01 "O=C(CC(=O)NCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)c1ccccc1"                                                                                                                                                                                                                                                
A1AT8 InChI            InChI                1.06  "InChI=1S/C30H43N8O18P3/c1-30(2,25(43)28(44)34-9-8-20(40)32-10-11-33-21(41)12-18(39)17-6-4-3-5-7-17)14-53-59(50,51)56-58(48,49)52-13-19-24(55-57(45,46)47)23(42)29(54-19)38-16-37-22-26(31)35-15-36-27(22)38/h3-7,15-16,19,23-25,29,42-43H,8-14H2,1-2H3,(H,32,40)(H,33,41)(H,34,44)(H,48,49)(H,50,51)(H2,31,35,36)(H2,45,46,47)/t19-,23-,24-,25+,29-/m1/s1" 
A1AT8 InChIKey         InChI                1.06  DMKCDUQHKCJISD-FUEUKBNZSA-N                                                                                                                                                                                                                                                                                                                                 
A1AT8 SMILES_CANONICAL CACTVS               3.385 "CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCNC(=O)CC(=O)c4ccccc4"                                                                                                                                                                                                                    
A1AT8 SMILES           CACTVS               3.385 "CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCNC(=O)CC(=O)c4ccccc4"                                                                                                                                                                                                                           
A1AT8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCNC(=O)CC(=O)c4ccccc4)O"                                                                                                                                                                                                                          
A1AT8 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCNC(=O)CC(=O)c4ccccc4)O"                                                                                                                                                                                                                                                
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1AT8 "SYSTEMATIC NAME" ACDLabs              12.01 "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(3-oxo-3-phenylpropanamido)ethyl]amino}propyl)amino]butyl dihydrogen diphosphate (non-preferred name)"                                               
A1AT8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-[(3-oxidanylidene-3-phenyl-propanoyl)amino]ethylamino]propyl]amino]butyl] 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 
A1AT8 "Create component" 2024-06-03 RCSB 
A1AT8 "Initial release"  2025-05-14 RCSB 
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