data_A1AT9
# 
_chem_comp.id                                    A1AT9 
_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-[2-(2-phenyl-1,3-dioxolan-2-yl)acetamido]ethyl}amino)propyl]amino}butyl dihydrogen diphosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H47 N8 O19 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                        940.679 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AT9 
_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 
A1AT9 C10 C1  C 0 1 Y N N N N N 29.691 5.549  38.926 8.849   6.384  -2.272 C10 A1AT9 1   
A1AT9 C11 C2  C 0 1 N N N N N N 23.342 9.620  35.911 0.221   -4.717 -0.519 C11 A1AT9 2   
A1AT9 C12 C3  C 0 1 N N N N N N 23.574 9.039  34.513 -0.166  -4.835 -1.995 C12 A1AT9 3   
A1AT9 C13 C4  C 0 1 N N R N N N 24.311 10.091 33.667 -1.243  -5.909 -2.155 C13 A1AT9 4   
A1AT9 C14 C5  C 0 1 N N N N N N 22.214 8.703  33.900 -0.707  -3.492 -2.489 C14 A1AT9 5   
A1AT9 C15 C6  C 0 1 N N N N N N 24.380 7.749  34.640 1.066   -5.222 -2.815 C15 A1AT9 6   
A1AT9 C16 C7  C 0 1 N N N N N N 24.802 9.558  32.317 -2.403  -5.598 -1.244 C16 A1AT9 7   
A1AT9 O17 O1  O 0 1 N N N N N N 29.366 0.871  28.017 -10.427 2.120  -0.315 O17 A1AT9 8   
A1AT9 C19 C8  C 0 1 N N N N N N 27.565 6.263  29.819 -6.117  -2.589 -0.133 C19 A1AT9 9   
A1AT9 C20 C9  C 0 1 N N N N N N 27.928 4.935  27.655 -7.983  -1.176 0.543  C20 A1AT9 10  
A1AT9 C21 C10 C 0 1 N N N N N N 28.531 3.575  27.998 -8.731  0.051  0.017  C21 A1AT9 11  
A1AT9 C22 C11 C 0 1 N N N N N N 28.636 1.188  27.140 -10.597 1.465  0.692  C22 A1AT9 12  
A1AT9 C24 C12 C 0 1 N N N N N N 28.183 -1.323 26.265 -12.549 2.952  1.051  C24 A1AT9 13  
A1AT9 C27 C13 C 0 1 Y N N N N N 25.540 -3.602 24.486 -13.181 2.375  -2.626 C27 A1AT9 14  
A1AT9 C30 C14 C 0 1 Y N N N N N 25.522 -1.257 26.080 -14.314 1.692  -0.199 C30 A1AT9 15  
A1AT9 C31 C15 C 0 1 N N N N N N 29.724 -2.033 27.722 -12.242 5.186  1.579  C31 A1AT9 16  
A1AT9 C32 C16 C 0 1 N N N N N N 30.281 -2.143 26.307 -13.037 4.464  2.695  C32 A1AT9 17  
A1AT9 C01 C17 C 0 1 N N N N N N 24.197 10.678 39.492 6.621   -0.513 1.252  C01 A1AT9 18  
A1AT9 C02 C18 C 0 1 N N R N N N 24.563 9.626  40.463 7.345   0.219  0.120  C02 A1AT9 19  
A1AT9 C03 C19 C 0 1 N N R N N N 26.516 8.328  39.910 7.631   2.403  -0.593 C03 A1AT9 20  
A1AT9 C04 C20 C 0 1 N N R N N N 26.892 9.607  40.570 8.781   2.165  0.419  C04 A1AT9 21  
A1AT9 C05 C21 C 0 1 N N S N N N 25.711 9.986  41.324 8.759   0.625  0.579  C05 A1AT9 22  
A1AT9 C06 C22 C 0 1 Y N N N N N 26.868 8.753  37.551 6.017   4.132  0.287  C06 A1AT9 23  
A1AT9 C07 C23 C 0 1 Y N N N N N 28.518 7.249  37.221 6.766   5.946  -0.636 C07 A1AT9 24  
A1AT9 C08 C24 C 0 1 Y N N N N N 28.135 7.195  38.537 7.594   4.892  -1.054 C08 A1AT9 25  
A1AT9 C09 C25 C 0 1 Y N N N N N 29.487 6.448  36.763 7.050   7.240  -1.106 C09 A1AT9 26  
A1AT9 C17 C26 C 0 1 N N N N N N 26.550 8.288  30.921 -4.269  -4.184 -0.568 C17 A1AT9 27  
A1AT9 C18 C27 C 0 1 N N N N N N 26.617 6.753  30.924 -5.016  -2.957 -1.094 C18 A1AT9 28  
A1AT9 C23 C28 C 0 1 N N N N N N 28.210 0.199  26.049 -11.698 1.833  1.654  C23 A1AT9 29  
A1AT9 C25 C29 C 0 1 Y N N N N N 26.860 -1.919 25.752 -13.175 2.476  -0.234 C25 A1AT9 30  
A1AT9 C26 C30 C 0 1 Y N N N N N 26.861 -3.012 25.002 -12.606 2.812  -1.448 C26 A1AT9 31  
A1AT9 C28 C31 C 0 1 Y N N N N N 24.387 -3.021 24.784 -14.325 1.600  -2.591 C28 A1AT9 32  
A1AT9 C29 C32 C 0 1 Y N N N N N 24.386 -1.761 25.646 -14.892 1.260  -1.377 C29 A1AT9 33  
A1AT9 N01 N1  N 0 1 Y N N N N N 27.171 8.103  38.678 7.098   3.761  -0.457 N01 A1AT9 34  
A1AT9 N02 N2  N 0 1 Y N N N N N 27.691 8.271  36.563 5.825   5.415  0.180  N02 A1AT9 35  
A1AT9 N03 N3  N 0 1 Y N N N N N 30.069 5.610  37.602 8.095   7.406  -1.910 N03 A1AT9 36  
A1AT9 N04 N4  N 0 1 Y N N N N N 28.697 6.371  39.402 8.614   5.154  -1.865 N04 A1AT9 37  
A1AT9 N05 N5  N 0 1 N N N N N N 29.906 6.485  35.370 6.270   8.318  -0.728 N05 A1AT9 38  
A1AT9 N06 N6  N 0 1 N N N N N N 26.058 8.801  32.199 -3.199  -4.541 -1.503 N06 A1AT9 39  
A1AT9 N07 N7  N 0 1 N N N N N N 27.065 5.418  28.737 -6.913  -1.533 -0.392 N07 A1AT9 40  
A1AT9 N08 N8  N 0 1 N N N N N N 28.159 2.568  27.020 -9.801  0.409  0.951  N08 A1AT9 41  
A1AT9 O01 O2  O 0 1 N N N N N N 22.450 10.702 35.856 1.227   -3.713 -0.369 O01 A1AT9 42  
A1AT9 O02 O3  O 0 1 N N N N N N 23.298 12.527 37.721 3.056   -2.256 0.832  O02 A1AT9 43  
A1AT9 O03 O4  O 0 1 N N N N N N 25.093 11.755 39.492 5.351   -0.973 0.786  O03 A1AT9 44  
A1AT9 O04 O5  O 0 1 N N N N N N 24.681 14.271 39.063 4.994   -2.976 2.281  O04 A1AT9 45  
A1AT9 O05 O6  O 0 1 N N N N N N 25.860 12.960 37.332 3.811   -0.838 2.913  O05 A1AT9 46  
A1AT9 O06 O7  O 0 1 N N N N N N 21.868 13.197 35.700 2.414   -4.538 1.700  O06 A1AT9 47  
A1AT9 O07 O8  O 0 1 N N N N N N 24.212 12.526 35.292 0.736   -2.675 1.996  O07 A1AT9 48  
A1AT9 O08 O9  O 0 1 N N N N N N 24.997 8.376  39.702 6.639   1.426  -0.211 O08 A1AT9 49  
A1AT9 O09 O10 O 0 1 N N N N N N 28.026 9.423  41.467 10.031  2.604  -0.117 O09 A1AT9 50  
A1AT9 O10 O11 O 0 1 N N N N N N 25.627 9.181  42.541 9.748   0.021  -0.256 O10 A1AT9 51  
A1AT9 O11 O12 O 0 1 N N N N N N 25.498 10.875 44.472 10.231  -2.093 1.035  O11 A1AT9 52  
A1AT9 O12 O13 O 0 1 N N N N N N 23.384 10.217 43.358 11.734  -1.568 -0.924 O12 A1AT9 53  
A1AT9 O13 O14 O 0 1 N N N N N N 24.553 8.618  44.825 11.854  -0.179 1.306  O13 A1AT9 54  
A1AT9 O14 O15 O 0 1 N N N N N N 24.128 9.806  31.378 -2.619  -6.298 -0.278 O14 A1AT9 55  
A1AT9 O15 O16 O 0 1 N N N N N N 25.429 10.598 34.357 -0.699  -7.185 -1.814 O15 A1AT9 56  
A1AT9 O16 O17 O 0 1 N N N N N N 28.711 6.574  29.854 -6.287  -3.244 0.874  O16 A1AT9 57  
A1AT9 O18 O18 O 0 1 N N N N N N 28.396 -1.647 27.599 -11.725 4.096  0.789  O18 A1AT9 58  
A1AT9 O19 O19 O 0 1 N N N N N N 29.197 -1.888 25.461 -13.579 3.327  1.981  O19 A1AT9 59  
A1AT9 P01 P1  P 0 1 N N N N N N 22.974 12.252 36.120 1.870   -3.322 1.054  P01 A1AT9 60  
A1AT9 P02 P2  P 0 1 N N N N N N 24.766 12.926 38.379 4.318   -1.787 1.715  P02 A1AT9 61  
A1AT9 P03 P3  P 0 1 N N N N N N 24.744 9.736  43.823 10.878  -0.979 0.306  P03 A1AT9 62  
A1AT9 H14 H1  H 0 1 N N N N N N 30.178 4.852  39.593 9.686   6.563  -2.931 H14 A1AT9 63  
A1AT9 H18 H2  H 0 1 N N N N N N 24.302 9.964  36.323 -0.657  -4.441 0.065  H18 A1AT9 64  
A1AT9 H17 H3  H 0 1 N N N N N N 22.922 8.839  36.562 0.606   -5.674 -0.167 H17 A1AT9 65  
A1AT9 H05 H4  H 0 1 N N N N N N 23.605 10.911 33.466 -1.588  -5.926 -3.189 H05 A1AT9 66  
A1AT9 H20 H5  H 0 1 N N N N N N 22.358 8.283  32.893 0.098   -2.757 -2.500 H20 A1AT9 67  
A1AT9 H21 H6  H 0 1 N N N N N N 21.698 7.966  34.534 -1.104  -3.609 -3.497 H21 A1AT9 68  
A1AT9 H19 H7  H 0 1 N N N N N N 21.607 9.618  33.832 -1.500  -3.152 -1.823 H19 A1AT9 69  
A1AT9 H22 H8  H 0 1 N N N N N N 24.552 7.324  33.640 1.403   -6.215 -2.519 H22 A1AT9 70  
A1AT9 H23 H9  H 0 1 N N N N N N 25.347 7.966  35.117 0.810   -5.226 -3.875 H23 A1AT9 71  
A1AT9 H24 H10 H 0 1 N N N N N N 23.822 7.027  35.254 1.863   -4.500 -2.637 H24 A1AT9 72  
A1AT9 H33 H11 H 0 1 N N N N N N 27.332 4.842  26.735 -7.553  -0.948 1.518  H33 A1AT9 73  
A1AT9 H32 H12 H 0 1 N N N N N N 28.741 5.658  27.494 -8.677  -2.011 0.637  H32 A1AT9 74  
A1AT9 H34 H13 H 0 1 N N N N N N 29.627 3.665  28.020 -8.037  0.887  -0.078 H34 A1AT9 75  
A1AT9 H35 H14 H 0 1 N N N N N N 28.169 3.263  28.989 -9.161  -0.176 -0.959 H35 A1AT9 76  
A1AT9 H40 H15 H 0 1 N N N N N N 25.551 -4.494 23.878 -12.738 2.641  -3.575 H40 A1AT9 77  
A1AT9 H43 H16 H 0 1 N N N N N N 25.508 -0.359 26.679 -14.759 1.429  0.749  H43 A1AT9 78  
A1AT9 H44 H17 H 0 1 N N N N N N 30.286 -1.280 28.293 -12.901 5.816  0.981  H44 A1AT9 79  
A1AT9 H45 H18 H 0 1 N N N N N N 29.791 -3.005 28.232 -11.430 5.776  2.005  H45 A1AT9 80  
A1AT9 H47 H19 H 0 1 N N N N N N 30.680 -3.152 26.128 -12.376 4.141  3.499  H47 A1AT9 81  
A1AT9 H46 H20 H 0 1 N N N N N N 31.077 -1.400 26.148 -13.835 5.100  3.079  H46 A1AT9 82  
A1AT9 H07 H21 H 0 1 N N N N N N 23.195 11.055 39.744 7.219   -1.365 1.576  H07 A1AT9 83  
A1AT9 H06 H22 H 0 1 N N N N N N 24.180 10.236 38.485 6.475   0.168  2.090  H06 A1AT9 84  
A1AT9 H01 H23 H 0 1 N N N N N N 23.693 9.381  41.090 7.408   -0.426 -0.757 H01 A1AT9 85  
A1AT9 H02 H24 H 0 1 N N N N N N 26.737 7.501  40.600 7.975   2.227  -1.612 H02 A1AT9 86  
A1AT9 H03 H25 H 0 1 N N N N N N 27.124 10.368 39.810 8.572   2.658  1.368  H03 A1AT9 87  
A1AT9 H04 H26 H 0 1 N N N N N N 25.709 11.061 41.555 8.916   0.348  1.621  H04 A1AT9 88  
A1AT9 H13 H27 H 0 1 N N N N N N 26.114 9.518  37.438 5.411   3.461  0.876  H13 A1AT9 89  
A1AT9 H27 H28 H 0 1 N N N N N N 25.872 8.615  30.119 -3.838  -3.956 0.407  H27 A1AT9 90  
A1AT9 H28 H29 H 0 1 N N N N N N 27.557 8.690  30.737 -4.962  -5.019 -0.474 H28 A1AT9 91  
A1AT9 H30 H30 H 0 1 N N N N N N 26.987 6.407  31.900 -5.447  -3.184 -2.070 H30 A1AT9 92  
A1AT9 H29 H31 H 0 1 N N N N N N 25.611 6.345  30.748 -4.323  -2.122 -1.189 H29 A1AT9 93  
A1AT9 H37 H32 H 0 1 N N N N N N 27.186 0.483  25.765 -12.324 0.961  1.840  H37 A1AT9 94  
A1AT9 H38 H33 H 0 1 N N N N N N 28.888 0.373  25.200 -11.261 2.174  2.592  H38 A1AT9 95  
A1AT9 H39 H34 H 0 1 N N N N N N 27.796 -3.491 24.752 -11.711 3.417  -1.475 H39 A1AT9 96  
A1AT9 H41 H35 H 0 1 N N N N N N 23.458 -3.434 24.421 -14.777 1.262  -3.512 H41 A1AT9 97  
A1AT9 H42 H36 H 0 1 N N N N N N 23.452 -1.282 25.900 -15.786 0.655  -1.350 H42 A1AT9 98  
A1AT9 H16 H37 H 0 1 N N N N N N 30.636 5.818  35.223 5.516   8.186  -0.132 H16 A1AT9 99  
A1AT9 H15 H38 H 0 1 N N N N N N 29.128 6.262  34.782 6.476   9.207  -1.059 H15 A1AT9 100 
A1AT9 H25 H39 H 0 1 N N N N N N 26.596 8.631  33.025 -3.063  -4.018 -2.308 H25 A1AT9 101 
A1AT9 H31 H40 H 0 1 N N N N N N 26.099 5.160  28.734 -6.777  -1.009 -1.197 H31 A1AT9 102 
A1AT9 H36 H41 H 0 1 N N N N N N 27.569 2.820  26.253 -9.937  -0.115 1.756  H36 A1AT9 103 
A1AT9 H1  H42 H 0 1 N N N N N N 26.264 13.820 37.324 3.358   -0.037 2.615  H1  A1AT9 104 
A1AT9 H2  H43 H 0 1 N N N N N N 24.036 13.233 34.683 0.335   -1.873 1.634  H2  A1AT9 105 
A1AT9 H10 H44 H 0 1 N N N N N N 28.246 10.252 41.875 10.062  3.549  -0.319 H10 A1AT9 106 
A1AT9 H3  H45 H 0 1 N N N N N N 23.284 11.138 43.570 12.434  -2.180 -0.658 H3  A1AT9 107 
A1AT9 H4  H46 H 0 1 N N N N N N 24.947 8.864  45.654 12.312  0.566  0.895  H4  A1AT9 108 
A1AT9 H26 H47 H 0 1 N N N N N N 25.868 11.245 33.817 -0.371  -7.243 -0.906 H26 A1AT9 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 
A1AT9 O01 P01 SING N N 1   
A1AT9 O01 C11 SING N N 2   
A1AT9 P01 O02 SING N N 3   
A1AT9 P01 O06 DOUB N N 4   
A1AT9 P01 O07 SING N N 5   
A1AT9 O02 P02 SING N N 6   
A1AT9 P02 O03 SING N N 7   
A1AT9 P02 O04 DOUB N N 8   
A1AT9 P02 O05 SING N N 9   
A1AT9 O03 C01 SING N N 10  
A1AT9 C01 C02 SING N N 11  
A1AT9 C02 O08 SING N N 12  
A1AT9 C02 C05 SING N N 13  
A1AT9 O08 C03 SING N N 14  
A1AT9 C03 C04 SING N N 15  
A1AT9 C03 N01 SING N N 16  
A1AT9 C04 C05 SING N N 17  
A1AT9 C04 O09 SING N N 18  
A1AT9 C05 O10 SING N N 19  
A1AT9 O10 P03 SING N N 20  
A1AT9 P03 O11 DOUB N N 21  
A1AT9 P03 O12 SING N N 22  
A1AT9 P03 O13 SING N N 23  
A1AT9 N01 C06 SING Y N 24  
A1AT9 N01 C08 SING Y N 25  
A1AT9 C06 N02 DOUB Y N 26  
A1AT9 N02 C07 SING Y N 27  
A1AT9 C07 C08 DOUB Y N 28  
A1AT9 C07 C09 SING Y N 29  
A1AT9 C08 N04 SING Y N 30  
A1AT9 C09 N03 DOUB Y N 31  
A1AT9 C09 N05 SING N N 32  
A1AT9 N03 C10 SING Y N 33  
A1AT9 C10 N04 DOUB Y N 34  
A1AT9 C11 C12 SING N N 35  
A1AT9 C12 C13 SING N N 36  
A1AT9 C12 C14 SING N N 37  
A1AT9 C12 C15 SING N N 38  
A1AT9 C13 C16 SING N N 39  
A1AT9 C13 O15 SING N N 40  
A1AT9 C16 N06 SING N N 41  
A1AT9 C16 O14 DOUB N N 42  
A1AT9 N06 C17 SING N N 43  
A1AT9 C17 C18 SING N N 44  
A1AT9 C18 C19 SING N N 45  
A1AT9 C19 N07 SING N N 46  
A1AT9 C19 O16 DOUB N N 47  
A1AT9 N07 C20 SING N N 48  
A1AT9 C20 C21 SING N N 49  
A1AT9 C21 N08 SING N N 50  
A1AT9 N08 C22 SING N N 51  
A1AT9 C22 C23 SING N N 52  
A1AT9 C22 O17 DOUB N N 53  
A1AT9 C23 C24 SING N N 54  
A1AT9 C24 C25 SING N N 55  
A1AT9 C24 O18 SING N N 56  
A1AT9 C24 O19 SING N N 57  
A1AT9 C25 C26 DOUB Y N 58  
A1AT9 C25 C30 SING Y N 59  
A1AT9 C26 C27 SING Y N 60  
A1AT9 C27 C28 DOUB Y N 61  
A1AT9 C28 C29 SING Y N 62  
A1AT9 C29 C30 DOUB Y N 63  
A1AT9 O18 C31 SING N N 64  
A1AT9 O19 C32 SING N N 65  
A1AT9 C31 C32 SING N N 66  
A1AT9 C10 H14 SING N N 67  
A1AT9 C11 H18 SING N N 68  
A1AT9 C11 H17 SING N N 69  
A1AT9 C13 H05 SING N N 70  
A1AT9 C14 H20 SING N N 71  
A1AT9 C14 H21 SING N N 72  
A1AT9 C14 H19 SING N N 73  
A1AT9 C15 H22 SING N N 74  
A1AT9 C15 H23 SING N N 75  
A1AT9 C15 H24 SING N N 76  
A1AT9 C20 H33 SING N N 77  
A1AT9 C20 H32 SING N N 78  
A1AT9 C21 H34 SING N N 79  
A1AT9 C21 H35 SING N N 80  
A1AT9 C27 H40 SING N N 81  
A1AT9 C30 H43 SING N N 82  
A1AT9 C31 H44 SING N N 83  
A1AT9 C31 H45 SING N N 84  
A1AT9 C32 H47 SING N N 85  
A1AT9 C32 H46 SING N N 86  
A1AT9 C01 H07 SING N N 87  
A1AT9 C01 H06 SING N N 88  
A1AT9 C02 H01 SING N N 89  
A1AT9 C03 H02 SING N N 90  
A1AT9 C04 H03 SING N N 91  
A1AT9 C05 H04 SING N N 92  
A1AT9 C06 H13 SING N N 93  
A1AT9 C17 H27 SING N N 94  
A1AT9 C17 H28 SING N N 95  
A1AT9 C18 H30 SING N N 96  
A1AT9 C18 H29 SING N N 97  
A1AT9 C23 H37 SING N N 98  
A1AT9 C23 H38 SING N N 99  
A1AT9 C26 H39 SING N N 100 
A1AT9 C28 H41 SING N N 101 
A1AT9 C29 H42 SING N N 102 
A1AT9 N05 H16 SING N N 103 
A1AT9 N05 H15 SING N N 104 
A1AT9 N06 H25 SING N N 105 
A1AT9 N07 H31 SING N N 106 
A1AT9 N08 H36 SING N N 107 
A1AT9 O05 H1  SING N N 108 
A1AT9 O07 H2  SING N N 109 
A1AT9 O09 H10 SING N N 110 
A1AT9 O12 H3  SING N N 111 
A1AT9 O13 H4  SING N N 112 
A1AT9 O15 H26 SING N N 113 
# 
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 
A1AT9 SMILES           ACDLabs              12.01 "O=P(O)(O)OC1C(O)C(OC1COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)CC1(OCCO1)c1ccccc1)n1cnc2c(N)ncnc21"                                                                                                                                                                                                                                                        
A1AT9 InChI            InChI                1.06  "InChI=1S/C32H47N8O19P3/c1-31(2,26(44)29(45)36-9-8-21(41)34-10-11-35-22(42)14-32(53-12-13-54-32)19-6-4-3-5-7-19)16-56-62(51,52)59-61(49,50)55-15-20-25(58-60(46,47)48)24(43)30(57-20)40-18-39-23-27(33)37-17-38-28(23)40/h3-7,17-18,20,24-26,30,43-44H,8-16H2,1-2H3,(H,34,41)(H,35,42)(H,36,45)(H,49,50)(H,51,52)(H2,33,37,38)(H2,46,47,48)/t20-,24-,25-,26+,30-/m1/s1" 
A1AT9 InChIKey         InChI                1.06  ZFQRYYBRRRMTLD-HSJNEKGZSA-N                                                                                                                                                                                                                                                                                                                                             
A1AT9 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)CC4(OCCO4)c5ccccc5"                                                                                                                                                                                                                            
A1AT9 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)CC4(OCCO4)c5ccccc5"                                                                                                                                                                                                                                   
A1AT9 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)CC4(OCCO4)c5ccccc5)O"                                                                                                                                                                                                                                  
A1AT9 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)CC4(OCCO4)c5ccccc5)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 
A1AT9 "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-[2-(2-phenyl-1,3-dioxolan-2-yl)acetamido]ethyl}amino)propyl]amino}butyl dihydrogen diphosphate (non-preferred name)"                                   
A1AT9 "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-[2-(2-phenyl-1,3-dioxolan-2-yl)ethanoylamino]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 
A1AT9 "Create component" 2024-06-03 RCSB 
A1AT9 "Initial release"  2025-05-14 RCSB 
# 
