data_A1AUA
# 
_chem_comp.id                                    A1AUA 
_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-(5-oxo-5-phenylpentanamido)ethyl]amino}propyl)amino]butyl dihydrogen diphosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H47 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                        924.680 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AUA 
_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        9C3X 
_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 
A1AUA C10 C1  C 0 1 N N N N N N 29.989 -0.801 27.386 -11.444 1.255  -0.020 C10 A1AUA 1   
A1AUA C13 C2  C 0 1 Y N N N N N 26.986 -2.259 25.367 -14.690 3.174  0.840  C13 A1AUA 2   
A1AUA C15 C3  C 0 1 Y N N N N N 24.627 -1.574 25.573 -16.569 4.673  0.864  C15 A1AUA 3   
A1AUA C17 C4  C 0 1 Y N N N N N 25.244 -3.404 24.062 -16.328 3.023  2.592  C17 A1AUA 4   
A1AUA C20 C5  C 0 1 N N N N N N 23.224 9.858  35.708 2.045   -5.716 -0.482 C20 A1AUA 5   
A1AUA C21 C6  C 0 1 N N N N N N 24.290 7.932  34.543 1.116   -4.608 -2.520 C21 A1AUA 6   
A1AUA C22 C7  C 0 1 N N N N N N 22.149 8.881  33.665 2.885   -6.358 -2.747 C22 A1AUA 7   
A1AUA C24 C8  C 0 1 N N R N N N 24.379 9.133  40.292 6.745   1.539  0.259  C24 A1AUA 8   
A1AUA C26 C9  C 0 1 N N R N N N 26.698 9.625  40.114 6.530   3.960  0.452  C26 A1AUA 9   
A1AUA C28 C10 C 0 1 Y N N N N N 27.050 8.676  37.251 3.256   3.661  -0.398 C28 A1AUA 10  
A1AUA C01 C11 C 0 1 N N N N N N 27.737 3.560  28.193 -7.417  -1.472 -0.675 C01 A1AUA 11  
A1AUA C02 C12 C 0 1 N N N N N N 28.161 5.014  28.096 -6.638  -2.630 -0.048 C02 A1AUA 12  
A1AUA C03 C13 C 0 1 N N N N N N 27.694 6.612  29.967 -4.610  -3.904 -0.496 C03 A1AUA 13  
A1AUA C04 C14 C 0 1 N N N N N N 26.618 7.171  30.890 -3.390  -4.199 -1.330 C04 A1AUA 14  
A1AUA C05 C15 C 0 1 N N N N N N 26.695 8.682  30.892 -2.611  -5.357 -0.703 C05 A1AUA 15  
A1AUA C06 C16 C 0 1 N N N N N N 24.715 9.650  32.158 -0.583  -6.631 -1.151 C06 A1AUA 16  
A1AUA C07 C17 C 0 1 N N R N N N 24.237 10.208 33.494 0.575   -7.000 -2.043 C07 A1AUA 17  
A1AUA C08 C18 C 0 1 N N N N N N 29.072 1.520  27.746 -9.445  -0.198 -0.227 C08 A1AUA 18  
A1AUA C09 C19 C 0 1 N N N N N N 29.807 0.593  26.793 -10.665 0.097  0.607  C09 A1AUA 19  
A1AUA C11 C20 C 0 1 N N N N N N 28.702 -1.621 27.249 -12.683 1.554  0.826  C11 A1AUA 20  
A1AUA C12 C21 C 0 1 N N N N N N 28.430 -2.047 25.807 -13.450 2.694  0.209  C12 A1AUA 21  
A1AUA C14 C22 C 0 1 Y N N N N N 25.877 -1.385 25.949 -15.405 4.233  0.270  C14 A1AUA 22  
A1AUA C16 C23 C 0 1 Y N N N N N 24.286 -2.653 24.574 -17.030 4.070  2.022  C16 A1AUA 23  
A1AUA C18 C24 C 0 1 Y N N N N N 26.682 -3.195 24.490 -15.163 2.571  2.010  C18 A1AUA 24  
A1AUA C19 C25 C 0 1 N N N N N N 23.480 9.207  34.345 1.655   -5.920 -1.948 C19 A1AUA 25  
A1AUA C23 C26 C 0 1 N N N N N N 23.462 10.066 39.604 6.420   0.543  1.374  C23 A1AUA 26  
A1AUA C25 C27 C 0 1 N N R N N N 26.487 8.252  39.569 5.739   3.369  -0.743 C25 A1AUA 27  
A1AUA C27 C28 C 0 1 N N S N N N 25.510 9.861  40.917 7.446   2.777  0.851  C27 A1AUA 28  
A1AUA C29 C29 C 0 1 Y N N N N N 28.633 7.089  37.037 2.874   5.505  -1.473 C29 A1AUA 29  
A1AUA C30 C30 C 0 1 Y N N N N N 28.146 7.045  38.322 4.246   5.226  -1.596 C30 A1AUA 30  
A1AUA C31 C31 C 0 1 Y N N N N N 29.599 6.248  36.658 2.375   6.662  -2.095 C31 A1AUA 31  
A1AUA C32 C32 C 0 1 Y N N N N N 29.589 5.319  38.806 4.503   7.131  -2.856 C32 A1AUA 32  
A1AUA N01 N1  N 0 1 N N N N N N 28.439 2.721  27.260 -8.603  -1.186 0.136  N01 A1AUA 33  
A1AUA N02 N2  N 0 1 N N N N N N 27.251 5.645  29.022 -5.452  -2.916 -0.859 N02 A1AUA 34  
A1AUA N03 N3  N 0 1 N N N N N N 26.086 9.210  32.095 -1.425  -5.643 -1.514 N03 A1AUA 35  
A1AUA N04 N4  N 0 1 Y N N N N N 27.224 7.999  38.393 4.457   4.060  -0.905 N04 A1AUA 36  
A1AUA N05 N5  N 0 1 Y N N N N N 27.930 8.158  36.326 2.328   4.509  -0.736 N05 A1AUA 37  
A1AUA N06 N6  N 0 1 Y N N N N N 30.078 5.379  37.525 3.221   7.435  -2.768 N06 A1AUA 38  
A1AUA N07 N7  N 0 1 Y N N N N N 28.594 6.174  39.200 5.015   6.058  -2.290 N07 A1AUA 39  
A1AUA N08 N8  N 0 1 N N N N N N 30.112 6.283  35.310 1.033   6.989  -2.010 N08 A1AUA 40  
A1AUA O01 O1  O 0 1 N N N N N N 25.396 10.641 34.188 1.117   -8.254 -1.625 O01 A1AUA 41  
A1AUA O02 O2  O 0 1 N N N N N N 23.969 9.590  31.219 -0.757  -7.224 -0.107 O02 A1AUA 42  
A1AUA O03 O3  O 0 1 N N N N N N 28.839 6.922  30.027 -4.835  -4.557 0.501  O03 A1AUA 43  
A1AUA O04 O4  O 0 1 N N N N N N 29.032 1.275  28.906 -9.220  0.455  -1.225 O04 A1AUA 44  
A1AUA O05 O5  O 0 1 N N N N N N 29.318 -2.238 25.038 -13.046 3.217  -0.808 O05 A1AUA 45  
A1AUA O06 O6  O 0 1 N N N N N N 22.471 11.026 35.515 3.054   -4.708 -0.394 O06 A1AUA 46  
A1AUA O07 O7  O 0 1 N N N N N N 22.735 12.696 37.537 4.701   -3.001 0.740  O07 A1AUA 47  
A1AUA O08 O8  O 0 1 N N N N N N 24.595 12.499 35.681 2.625   -3.810 1.926  O08 A1AUA 48  
A1AUA O09 O9  O 0 1 N N N N N N 22.404 13.553 35.166 4.518   -5.458 1.657  O09 A1AUA 49  
A1AUA O10 O10 O 0 1 N N N N N N 24.253 10.983 38.900 5.861   -0.643 0.806  O10 A1AUA 50  
A1AUA O11 O11 O 0 1 N N N N N N 24.990 13.403 38.575 4.437   -1.462 2.723  O11 A1AUA 51  
A1AUA O12 O12 O 0 1 N N N N N N 23.004 12.945 40.043 6.688   -2.559 2.404  O12 A1AUA 52  
A1AUA O13 O13 O 0 1 N N N N N N 24.996 8.173  39.290 5.529   1.992  -0.360 O13 A1AUA 53  
A1AUA O14 O14 O 0 1 N N N N N N 27.914 9.690  40.912 7.303   5.089  0.043  O14 A1AUA 54  
A1AUA O15 O15 O 0 1 N N N N N N 25.756 9.239  42.208 8.746   2.937  0.278  O15 A1AUA 55  
A1AUA O16 O16 O 0 1 N N N N N N 25.701 11.215 43.888 11.372  2.997  0.171  O16 A1AUA 56  
A1AUA O17 O17 O 0 1 N N N N N N 23.582 10.078 43.295 10.109  4.190  2.144  O17 A1AUA 57  
A1AUA O18 O18 O 0 1 N N N N N N 25.289 8.888  44.668 10.158  1.675  1.946  O18 A1AUA 58  
A1AUA P01 P1  P 0 1 N N N N N N 23.117 12.479 35.948 3.701   -4.235 1.002  P01 A1AUA 59  
A1AUA P02 P2  P 0 1 N N N N N N 23.765 12.561 38.802 5.401   -1.907 1.691  P02 A1AUA 60  
A1AUA P03 P3  P 0 1 N N N N N N 25.063 9.885  43.565 10.097  2.922  1.152  P03 A1AUA 61  
A1AUA H20 H1  H 0 1 N N N N N N 30.803 -1.316 26.855 -10.809 2.140  -0.060 H20 A1AUA 62  
A1AUA H21 H2  H 0 1 N N N N N N 30.247 -0.709 28.451 -11.751 0.982  -1.030 H21 A1AUA 63  
A1AUA H25 H3  H 0 1 N N N N N N 23.843 -0.954 25.982 -17.122 5.490  0.426  H25 A1AUA 64  
A1AUA H27 H4  H 0 1 N N N N N N 25.002 -4.168 23.338 -16.694 2.557  3.496  H27 A1AUA 65  
A1AUA H29 H5  H 0 1 N N N N N N 22.668 9.161  36.352 1.169   -5.405 0.086  H29 A1AUA 66  
A1AUA H30 H6  H 0 1 N N N N N N 24.183 10.111 36.183 2.429   -6.651 -0.075 H30 A1AUA 67  
A1AUA H33 H7  H 0 1 N N N N N N 23.718 7.226  35.162 0.319   -4.232 -1.878 H33 A1AUA 68  
A1AUA H31 H8  H 0 1 N N N N N N 24.499 7.475  33.565 1.921   -3.874 -2.567 H31 A1AUA 69  
A1AUA H32 H9  H 0 1 N N N N N N 25.238 8.174  35.045 0.724   -4.782 -3.522 H32 A1AUA 70  
A1AUA H36 H10 H 0 1 N N N N N N 21.593 8.155  34.276 2.620   -6.449 -3.800 H36 A1AUA 71  
A1AUA H35 H11 H 0 1 N N N N N N 21.556 9.802  33.559 3.674   -5.615 -2.633 H35 A1AUA 72  
A1AUA H34 H12 H 0 1 N N N N N N 22.341 8.452  32.670 3.235   -7.321 -2.375 H34 A1AUA 73  
A1AUA H02 H13 H 0 1 N N N N N N 23.832 8.563  41.057 7.387   1.069  -0.485 H02 A1AUA 74  
A1AUA H04 H14 H 0 1 N N N N N N 26.748 10.348 39.287 5.859   4.225  1.270  H04 A1AUA 75  
A1AUA H44 H15 H 0 1 N N N N N N 26.349 9.480  37.085 3.097   2.771  0.192  H44 A1AUA 76  
A1AUA H08 H16 H 0 1 N N N N N N 26.659 3.492  27.987 -6.782  -0.587 -0.715 H08 A1AUA 77  
A1AUA H07 H17 H 0 1 N N N N N N 27.939 3.200  29.213 -7.724  -1.745 -1.685 H07 A1AUA 78  
A1AUA H09 H18 H 0 1 N N N N N N 29.207 5.148  28.407 -6.331  -2.357 0.961  H09 A1AUA 79  
A1AUA H10 H19 H 0 1 N N N N N N 28.029 5.403  27.076 -7.273  -3.515 -0.008 H10 A1AUA 80  
A1AUA H12 H20 H 0 1 N N N N N N 25.627 6.854  30.533 -3.697  -4.472 -2.340 H12 A1AUA 81  
A1AUA H13 H21 H 0 1 N N N N N N 26.778 6.794  31.911 -2.755  -3.313 -1.370 H13 A1AUA 82  
A1AUA H14 H22 H 0 1 N N N N N N 27.749 8.993  30.852 -2.304  -5.084 0.306  H14 A1AUA 83  
A1AUA H15 H23 H 0 1 N N N N N N 26.163 9.074  30.013 -3.246  -6.242 -0.663 H15 A1AUA 84  
A1AUA H01 H24 H 0 1 N N N N N N 23.578 11.066 33.296 0.229   -7.078 -3.073 H01 A1AUA 85  
A1AUA H19 H25 H 0 1 N N N N N N 29.230 0.511  25.860 -10.358 0.370  1.616  H19 A1AUA 86  
A1AUA H18 H26 H 0 1 N N N N N N 30.797 1.019  26.575 -11.300 -0.788 0.647  H18 A1AUA 87  
A1AUA H22 H27 H 0 1 N N N N N N 28.790 -2.523 27.873 -13.318 0.669  0.867  H22 A1AUA 88  
A1AUA H23 H28 H 0 1 N N N N N N 27.857 -1.012 27.602 -12.376 1.827  1.836  H23 A1AUA 89  
A1AUA H24 H29 H 0 1 N N N N N N 26.116 -0.614 26.667 -15.046 4.704  -0.633 H24 A1AUA 90  
A1AUA H26 H30 H 0 1 N N N N N N 23.259 -2.811 24.278 -17.942 4.420  2.483  H26 A1AUA 91  
A1AUA H28 H31 H 0 1 N N N N N N 27.462 -3.816 24.075 -14.616 1.753  2.456  H28 A1AUA 92  
A1AUA H39 H32 H 0 1 N N N N N N 22.839 10.594 40.341 7.333   0.292  1.914  H39 A1AUA 93  
A1AUA H38 H33 H 0 1 N N N N N N 22.816 9.513  38.907 5.702   0.989  2.063  H38 A1AUA 94  
A1AUA H03 H34 H 0 1 N N N N N N 26.741 7.514  40.344 6.325   3.430  -1.659 H03 A1AUA 95  
A1AUA H05 H35 H 0 1 N N N N N N 25.290 10.934 41.016 7.514   2.696  1.935  H05 A1AUA 96  
A1AUA H45 H36 H 0 1 N N N N N N 29.989 4.598  39.503 5.156   7.786  -3.413 H45 A1AUA 97  
A1AUA H06 H37 H 0 1 N N N N N N 28.487 2.966  26.292 -8.783  -1.707 0.933  H06 A1AUA 98  
A1AUA H11 H38 H 0 1 N N N N N N 26.283 5.396  28.999 -5.272  -2.395 -1.657 H11 A1AUA 99  
A1AUA H16 H39 H 0 1 N N N N N N 26.644 9.272  32.923 -1.245  -5.121 -2.312 H16 A1AUA 100 
A1AUA H46 H40 H 0 1 N N N N N N 30.821 5.586  35.204 0.425   6.417  -1.516 H46 A1AUA 101 
A1AUA H47 H41 H 0 1 N N N N N N 29.369 6.103  34.666 0.700   7.790  -2.444 H47 A1AUA 102 
A1AUA H17 H42 H 0 1 N N N N N N 25.166 11.350 34.777 1.445   -8.258 -0.715 H17 A1AUA 103 
A1AUA H1  H43 H 0 1 N N N N N N 23.035 14.041 34.649 5.240   -5.789 1.105  H1  A1AUA 104 
A1AUA H2  H44 H 0 1 N N N N N N 23.444 13.669 40.473 7.363   -2.874 1.786  H2  A1AUA 105 
A1AUA H41 H45 H 0 1 N N N N N N 28.027 10.572 41.247 6.773   5.856  -0.216 H41 A1AUA 106 
A1AUA H3  H46 H 0 1 N N N N N N 26.127 11.165 44.736 12.223  2.992  0.631  H3  A1AUA 107 
A1AUA H4  H47 H 0 1 N N N N N N 23.078 9.526  43.881 10.071  5.044  1.691  H4  A1AUA 108 
# 
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 
A1AUA N01 C01 SING N N 1   
A1AUA N01 C08 SING N N 2   
A1AUA C01 C02 SING N N 3   
A1AUA C02 N02 SING N N 4   
A1AUA N02 C03 SING N N 5   
A1AUA C03 C04 SING N N 6   
A1AUA C03 O03 DOUB N N 7   
A1AUA C04 C05 SING N N 8   
A1AUA C05 N03 SING N N 9   
A1AUA N03 C06 SING N N 10  
A1AUA C06 C07 SING N N 11  
A1AUA C06 O02 DOUB N N 12  
A1AUA C07 O01 SING N N 13  
A1AUA C07 C19 SING N N 14  
A1AUA C08 C09 SING N N 15  
A1AUA C08 O04 DOUB N N 16  
A1AUA C09 C10 SING N N 17  
A1AUA C10 C11 SING N N 18  
A1AUA C11 C12 SING N N 19  
A1AUA C12 C13 SING N N 20  
A1AUA C12 O05 DOUB N N 21  
A1AUA C13 C14 DOUB Y N 22  
A1AUA C13 C18 SING Y N 23  
A1AUA C14 C15 SING Y N 24  
A1AUA C15 C16 DOUB Y N 25  
A1AUA C16 C17 SING Y N 26  
A1AUA C17 C18 DOUB Y N 27  
A1AUA C19 C20 SING N N 28  
A1AUA C19 C21 SING N N 29  
A1AUA C19 C22 SING N N 30  
A1AUA C20 O06 SING N N 31  
A1AUA O06 P01 SING N N 32  
A1AUA P01 O07 SING N N 33  
A1AUA P01 O08 DOUB N N 34  
A1AUA P01 O09 SING N N 35  
A1AUA O07 P02 SING N N 36  
A1AUA P02 O10 SING N N 37  
A1AUA P02 O11 DOUB N N 38  
A1AUA P02 O12 SING N N 39  
A1AUA O10 C23 SING N N 40  
A1AUA C23 C24 SING N N 41  
A1AUA C24 O13 SING N N 42  
A1AUA C24 C27 SING N N 43  
A1AUA O13 C25 SING N N 44  
A1AUA C25 C26 SING N N 45  
A1AUA C25 N04 SING N N 46  
A1AUA C26 C27 SING N N 47  
A1AUA C26 O14 SING N N 48  
A1AUA C27 O15 SING N N 49  
A1AUA O15 P03 SING N N 50  
A1AUA P03 O16 SING N N 51  
A1AUA P03 O17 SING N N 52  
A1AUA P03 O18 DOUB N N 53  
A1AUA N04 C28 SING Y N 54  
A1AUA N04 C30 SING Y N 55  
A1AUA C28 N05 DOUB Y N 56  
A1AUA N05 C29 SING Y N 57  
A1AUA C29 C30 DOUB Y N 58  
A1AUA C29 C31 SING Y N 59  
A1AUA C30 N07 SING Y N 60  
A1AUA C31 N06 DOUB Y N 61  
A1AUA C31 N08 SING N N 62  
A1AUA N06 C32 SING Y N 63  
A1AUA C32 N07 DOUB Y N 64  
A1AUA C10 H20 SING N N 65  
A1AUA C10 H21 SING N N 66  
A1AUA C15 H25 SING N N 67  
A1AUA C17 H27 SING N N 68  
A1AUA C20 H29 SING N N 69  
A1AUA C20 H30 SING N N 70  
A1AUA C21 H33 SING N N 71  
A1AUA C21 H31 SING N N 72  
A1AUA C21 H32 SING N N 73  
A1AUA C22 H36 SING N N 74  
A1AUA C22 H35 SING N N 75  
A1AUA C22 H34 SING N N 76  
A1AUA C24 H02 SING N N 77  
A1AUA C26 H04 SING N N 78  
A1AUA C28 H44 SING N N 79  
A1AUA C01 H08 SING N N 80  
A1AUA C01 H07 SING N N 81  
A1AUA C02 H09 SING N N 82  
A1AUA C02 H10 SING N N 83  
A1AUA C04 H12 SING N N 84  
A1AUA C04 H13 SING N N 85  
A1AUA C05 H14 SING N N 86  
A1AUA C05 H15 SING N N 87  
A1AUA C07 H01 SING N N 88  
A1AUA C09 H19 SING N N 89  
A1AUA C09 H18 SING N N 90  
A1AUA C11 H22 SING N N 91  
A1AUA C11 H23 SING N N 92  
A1AUA C14 H24 SING N N 93  
A1AUA C16 H26 SING N N 94  
A1AUA C18 H28 SING N N 95  
A1AUA C23 H39 SING N N 96  
A1AUA C23 H38 SING N N 97  
A1AUA C25 H03 SING N N 98  
A1AUA C27 H05 SING N N 99  
A1AUA C32 H45 SING N N 100 
A1AUA N01 H06 SING N N 101 
A1AUA N02 H11 SING N N 102 
A1AUA N03 H16 SING N N 103 
A1AUA N08 H46 SING N N 104 
A1AUA N08 H47 SING N N 105 
A1AUA O01 H17 SING N N 106 
A1AUA O09 H1  SING N N 107 
A1AUA O12 H2  SING N N 108 
A1AUA O14 H41 SING N N 109 
A1AUA O16 H3  SING N N 110 
A1AUA O17 H4  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 
A1AUA SMILES           ACDLabs              12.01 "O=C(CCCC(=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"                                                                                                                                                                                                                                                          
A1AUA InChI            InChI                1.06  "InChI=1S/C32H47N8O18P3/c1-32(2,27(45)30(46)36-12-11-23(43)35-14-13-34-22(42)10-6-9-20(41)19-7-4-3-5-8-19)16-55-61(52,53)58-60(50,51)54-15-21-26(57-59(47,48)49)25(44)31(56-21)40-18-39-24-28(33)37-17-38-29(24)40/h3-5,7-8,17-18,21,25-27,31,44-45H,6,9-16H2,1-2H3,(H,34,42)(H,35,43)(H,36,46)(H,50,51)(H,52,53)(H2,33,37,38)(H2,47,48,49)/t21-,25-,26-,27+,31-/m1/s1" 
A1AUA InChIKey         InChI                1.06  FIXBYTPINLXHIZ-GRBGHKMPSA-N                                                                                                                                                                                                                                                                                                                                             
A1AUA 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)CCCC(=O)c4ccccc4"                                                                                                                                                                                                                              
A1AUA 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)CCCC(=O)c4ccccc4"                                                                                                                                                                                                                                     
A1AUA 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)CCCC(=O)c4ccccc4)O"                                                                                                                                                                                                                                    
A1AUA 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)CCCC(=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 
A1AUA "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-(5-oxo-5-phenylpentanamido)ethyl]amino}propyl)amino]butyl dihydrogen diphosphate (non-preferred name)"                                               
A1AUA "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-[(5-oxidanylidene-5-phenyl-pentanoyl)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 
A1AUA "Create component" 2024-06-03 RCSB 
A1AUA "Initial release"  2025-05-14 RCSB 
# 
