data_A1AUB
# 
_chem_comp.id                                    A1AUB 
_chem_comp.name                                  "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl (14R)-14-hydroxy-15,15-dimethyl-4,9,13-trioxo-1-(5-phenyl-1,2-oxazol-3-yl)-2-thia-5,8,12-triazahexadecan-16-yl dihydrogen diphosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H46 N9 O18 P3 S" 
_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                        981.754 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AUB 
_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        9C3Y 
_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 
A1AUB C13  C1  C 0 1 Y N N N N N 29.520 6.278  36.549 -2.349  -6.704 -2.635 C13  A1AUB 1   
A1AUB C20  C2  C 0 1 N N S N N N 25.645 10.357 40.746 -7.546  -3.516 0.839  C20  A1AUB 2   
A1AUB C04  C3  C 0 1 N N N N N N 23.928 10.458 39.190 -6.918  -1.117 1.311  C04  A1AUB 3   
A1AUB C05  C4  C 0 1 N N R N N N 24.588 9.688  40.276 -7.054  -2.187 0.225  C05  A1AUB 4   
A1AUB C07  C5  C 0 1 N N R N N N 26.362 8.144  39.784 -5.914  -3.799 -0.947 C07  A1AUB 5   
A1AUB C09  C6  C 0 1 Y N N N N N 26.823 8.480  37.353 -3.476  -4.166 -0.409 C09  A1AUB 6   
A1AUB C11  C7  C 0 1 Y N N N N N 28.092 7.023  38.337 -4.297  -5.418 -2.028 C11  A1AUB 7   
A1AUB C12  C8  C 0 1 Y N N N N N 28.463 7.099  37.010 -2.939  -5.717 -1.826 C12  A1AUB 8   
A1AUB C16  C9  C 0 1 Y N N N N N 29.751 5.413  38.668 -4.378  -6.999 -3.694 C16  A1AUB 9   
A1AUB C18  C10 C 0 1 N N R N N N 26.893 9.564  40.342 -6.779  -4.601 0.050  C18  A1AUB 10  
A1AUB C30  C11 C 0 1 N N N N N N 22.882 9.797  35.843 -3.713  5.764  -0.725 C30  A1AUB 11  
A1AUB C31  C12 C 0 1 N N N N N N 23.303 9.140  34.480 -3.356  5.991  -2.196 C31  A1AUB 12  
A1AUB C32  C13 C 0 1 N N N N N N 22.003 8.569  33.837 -2.589  4.780  -2.728 C32  A1AUB 13  
A1AUB C33  C14 C 0 1 N N N N N N 24.256 7.950  34.738 -4.639  6.180  -3.008 C33  A1AUB 14  
A1AUB C34  C15 C 0 1 N N R N N N 23.947 10.188 33.588 -2.484  7.242  -2.321 C34  A1AUB 15  
A1AUB C36  C16 C 0 1 N N N N N N 24.577 9.689  32.256 -1.290  7.115  -1.411 C36  A1AUB 16  
A1AUB C38  C17 C 0 1 N N N N N N 26.623 8.672  31.029 0.774   6.008  -0.738 C38  A1AUB 17  
A1AUB C39  C18 C 0 1 N N N N N N 26.798 7.139  31.103 1.707   4.918  -1.269 C39  A1AUB 18  
A1AUB C40  C19 C 0 1 N N N N N N 27.792 6.521  30.106 2.850   4.722  -0.307 C40  A1AUB 19  
A1AUB C42  C20 C 0 1 N N N N N N 28.111 5.255  27.903 4.913   3.615  0.366  C42  A1AUB 20  
A1AUB C43  C21 C 0 1 N N N N N N 27.727 3.755  27.883 5.846   2.524  -0.165 C43  A1AUB 21  
A1AUB C45  C22 C 0 1 N N N N N N 28.678 1.562  27.157 7.910   1.417  0.508  C45  A1AUB 22  
A1AUB C46  C23 C 0 1 N N N N N N 29.905 0.705  26.735 9.053   1.222  1.470  C46  A1AUB 23  
A1AUB C48  C24 C 0 1 N N N N N N 30.533 -1.870 28.171 11.448  -0.161 2.114  C48  A1AUB 24  
A1AUB C49  C25 C 0 1 Y N N N N N 29.696 -2.165 26.976 12.461  -1.209 1.730  C49  A1AUB 25  
A1AUB C52  C26 C 0 1 Y N N N N N 27.931 -2.382 25.649 14.193  -2.257 0.901  C52  A1AUB 26  
A1AUB C53  C27 C 0 1 Y N N N N N 26.433 -2.424 25.283 15.445  -2.631 0.209  C53  A1AUB 27  
A1AUB C54  C28 C 0 1 Y N N N N N 25.846 -3.372 24.448 16.184  -1.663 -0.472 C54  A1AUB 28  
A1AUB C55  C29 C 0 1 Y N N N N N 24.469 -3.317 24.240 17.352  -2.018 -1.116 C55  A1AUB 29  
A1AUB C56  C30 C 0 1 Y N N N N N 23.709 -2.339 24.868 17.790  -3.330 -1.086 C56  A1AUB 30  
A1AUB C57  C31 C 0 1 Y N N N N N 24.315 -1.411 25.695 17.062  -4.294 -0.413 C57  A1AUB 31  
A1AUB C58  C32 C 0 1 Y N N N N N 25.679 -1.463 25.915 15.895  -3.951 0.240  C58  A1AUB 32  
A1AUB C59  C33 C 0 1 Y N N N N N 28.287 -2.092 26.972 13.627  -1.013 0.962  C59  A1AUB 33  
A1AUB N08  N1  N 0 1 Y N N N N N 27.066 7.889  38.514 -4.607  -4.437 -1.120 N08  A1AUB 34  
A1AUB N10  N2  N 0 1 Y N N N N N 27.659 8.009  36.426 -2.498  -4.918 -0.825 N10  A1AUB 35  
A1AUB N14  N3  N 0 1 N N N N N N 29.924 6.344  35.140 -1.016  -7.041 -2.482 N14  A1AUB 36  
A1AUB N15  N4  N 0 1 Y N N N N N 30.136 5.457  37.395 -3.104  -7.310 -3.545 N15  A1AUB 37  
A1AUB N17  N5  N 0 1 Y N N N N N 28.761 6.171  39.138 -4.970  -6.074 -2.968 N17  A1AUB 38  
A1AUB N37  N6  N 0 1 N N N N N N 25.985 9.151  32.269 -0.337  6.199  -1.674 N37  A1AUB 39  
A1AUB N41  N7  N 0 1 N N N N N N 27.227 5.882  28.912 3.802   3.805  -0.570 N41  A1AUB 40  
A1AUB N44  N8  N 0 1 N N N N N N 28.873 2.965  27.501 6.957   2.334  0.771  N44  A1AUB 41  
A1AUB N50  N9  N 0 1 Y N N N N N 30.075 -2.431 25.723 12.432  -2.472 2.048  N50  A1AUB 42  
A1AUB O01  O1  O 0 1 N N N N N N 23.958 14.325 39.671 -7.740  1.917  2.248  O01  A1AUB 43  
A1AUB O03  O2  O 0 1 N N N N N N 23.599 11.764 39.654 -6.575  0.132  0.708  O03  A1AUB 44  
A1AUB O06  O3  O 0 1 N N N N N N 25.091 8.250  39.622 -5.761  -2.498 -0.339 O06  A1AUB 45  
A1AUB O19  O4  O 0 1 N N N N N N 27.700 9.363  41.381 -7.691  -5.451 -0.650 O19  A1AUB 46  
A1AUB O21  O5  O 0 1 N N N N N N 25.599 10.464 42.242 -8.955  -3.665 0.653  O21  A1AUB 47  
A1AUB O23  O6  O 0 1 N N N N N N 26.539 11.561 44.412 -9.993  -2.598 2.820  O23  A1AUB 48  
A1AUB O24  O7  O 0 1 N N N N N N 25.287 12.991 42.830 -11.460 -4.153 1.289  O24  A1AUB 49  
A1AUB O25  O8  O 0 1 N N N N N N 27.549 12.184 42.251 -9.552  -5.078 2.658  O25  A1AUB 50  
A1AUB O26  O9  O 0 1 N N N N N N 25.645 12.921 38.550 -5.332  1.246  2.601  O26  A1AUB 51  
A1AUB O27  O10 O 0 1 N N N N N N 23.335 13.217 37.396 -5.852  2.656  0.573  O27  A1AUB 52  
A1AUB O29  O11 O 0 1 N N N N N N 22.577 11.187 35.710 -4.527  4.595  -0.608 O29  A1AUB 53  
A1AUB O35  O12 O 0 1 N N N N N N 25.051 10.781 34.236 -3.246  8.393  -1.949 O35  A1AUB 54  
A1AUB O51  O13 O 0 1 Y N N N N N 29.004 -2.575 24.951 13.381  -3.072 1.598  O51  A1AUB 55  
A1AUB O60  O14 O 0 1 N N N N N N 27.601 1.077  27.219 7.847   0.750  -0.503 O60  A1AUB 56  
A1AUB O61  O15 O 0 1 N N N N N N 28.959 6.569  30.289 2.912   5.389  0.704  O61  A1AUB 57  
A1AUB O62  O16 O 0 1 N N N N N N 23.972 9.761  31.256 -1.186  7.838  -0.443 O62  A1AUB 58  
A1AUB O63  O17 O 0 1 N N N N N N 25.077 11.689 36.277 -3.960  3.855  1.737  O63  A1AUB 59  
A1AUB O64  O18 O 0 1 N N N N N N 23.839 13.283 34.861 -6.114  5.132  1.418  O64  A1AUB 60  
A1AUB P02  P1  P 0 1 N N N N N N 24.167 13.081 38.827 -6.352  1.482  1.556  P02  A1AUB 61  
A1AUB P22  P2  P 0 1 N N N N N N 26.261 11.828 42.951 -9.981  -3.899 1.872  P22  A1AUB 62  
A1AUB P28  P3  P 0 1 N N N N N N 23.729 12.351 36.053 -5.089  4.055  0.801  P28  A1AUB 63  
A1AUB S47  S1  S 0 1 N N N N N N 30.632 -0.054 28.218 10.158  -0.072 0.841  S47  A1AUB 64  
A1AUB H201 H1  H 0 0 N N N N N N 25.712 11.366 40.313 -7.294  -3.565 1.898  H201 A1AUB 65  
A1AUB H041 H2  H 0 0 N N N N N N 23.009 9.938  38.881 -7.865  -1.017 1.842  H041 A1AUB 66  
A1AUB H042 H3  H 0 0 N N N N N N 24.611 10.537 38.332 -6.137  -1.409 2.013  H042 A1AUB 67  
A1AUB H051 H4  H 0 0 N N N N N N 23.858 9.458  41.066 -7.739  -1.852 -0.554 H051 A1AUB 68  
A1AUB H071 H5  H 0 0 N N N N N N 26.633 7.371  40.518 -6.423  -3.711 -1.907 H071 A1AUB 69  
A1AUB H091 H6  H 0 0 N N N N N N 26.064 9.229  37.183 -3.402  -3.435 0.382  H091 A1AUB 70  
A1AUB H161 H7  H 0 0 N N N N N N 30.258 4.740  39.343 -4.955  -7.516 -4.447 H161 A1AUB 71  
A1AUB H181 H8  H 0 0 N N N N N N 27.400 10.087 39.518 -6.148  -5.186 0.719  H181 A1AUB 72  
A1AUB H301 H9  H 0 0 N N N N N N 23.709 9.684  36.559 -2.799  5.629  -0.147 H301 A1AUB 73  
A1AUB H302 H10 H 0 0 N N N N N N 21.992 9.276  36.226 -4.259  6.627  -0.346 H302 A1AUB 74  
A1AUB H321 H11 H 0 0 N N N N N N 22.247 8.096  32.874 -3.248  3.911  -2.745 H321 A1AUB 75  
A1AUB H323 H12 H 0 0 N N N N N N 21.559 7.822  34.511 -2.237  4.988  -3.738 H323 A1AUB 76  
A1AUB H322 H13 H 0 0 N N N N N N 21.286 9.387  33.672 -1.736  4.576  -2.080 H322 A1AUB 77  
A1AUB H332 H14 H 0 0 N N N N N N 24.545 7.497  33.778 -5.155  7.078  -2.669 H332 A1AUB 78  
A1AUB H333 H15 H 0 0 N N N N N N 25.156 8.307  35.260 -4.389  6.282  -4.064 H333 A1AUB 79  
A1AUB H331 H16 H 0 0 N N N N N N 23.745 7.199  35.359 -5.287  5.315  -2.870 H331 A1AUB 80  
A1AUB H341 H17 H 0 0 N N N N N N 23.195 10.953 33.346 -2.146  7.348  -3.352 H341 A1AUB 81  
A1AUB H382 H18 H 0 0 N N N N N N 25.989 8.928  30.167 0.383   5.710  0.234  H382 A1AUB 82  
A1AUB H381 H19 H 0 0 N N N N N N 27.608 9.149  30.915 1.328   6.942  -0.637 H381 A1AUB 83  
A1AUB H392 H20 H 0 0 N N N N N N 27.141 6.889  32.118 1.153   3.984  -1.370 H392 A1AUB 84  
A1AUB H391 H21 H 0 0 N N N N N N 25.814 6.680  30.925 2.098   5.216  -2.242 H391 A1AUB 85  
A1AUB H422 H22 H 0 0 N N N N N N 27.945 5.707  26.914 4.522   3.317  1.339  H422 A1AUB 86  
A1AUB H421 H23 H 0 0 N N N N N N 29.166 5.377  28.189 5.467   4.548  0.467  H421 A1AUB 87  
A1AUB H431 H24 H 0 0 N N N N N N 27.390 3.450  28.885 5.292   1.591  -0.266 H431 A1AUB 88  
A1AUB H432 H25 H 0 0 N N N N N N 26.915 3.595  27.159 6.237   2.822  -1.138 H432 A1AUB 89  
A1AUB H462 H26 H 0 0 N N N N N N 30.652 1.346  26.245 9.606   2.155  1.572  H462 A1AUB 90  
A1AUB H461 H27 H 0 0 N N N N N N 29.583 -0.082 26.037 8.662   0.924  2.443  H461 A1AUB 91  
A1AUB H481 H28 H 0 0 N N N N N N 31.535 -2.312 28.063 10.997  -0.424 3.070  H481 A1AUB 92  
A1AUB H482 H29 H 0 0 N N N N N N 30.058 -2.258 29.084 11.942  0.807  2.199  H482 A1AUB 93  
A1AUB H541 H30 H 0 0 N N N N N N 26.445 -4.134 23.972 15.843  -0.638 -0.496 H541 A1AUB 94  
A1AUB H551 H31 H 0 0 N N N N N N 23.993 -4.036 23.590 17.925  -1.270 -1.644 H551 A1AUB 95  
A1AUB H561 H32 H 0 0 N N N N N N 22.641 -2.303 24.710 18.705  -3.602 -1.591 H561 A1AUB 96  
A1AUB H571 H33 H 0 0 N N N N N N 23.721 -0.644 26.170 17.409  -5.317 -0.394 H571 A1AUB 97  
A1AUB H581 H34 H 0 0 N N N N N N 26.150 -0.753 26.579 15.330  -4.704 0.769  H581 A1AUB 98  
A1AUB H591 H35 H 0 0 N N N N N N 27.632 -1.864 27.800 13.989  -0.094 0.524  H591 A1AUB 99  
A1AUB H141 H36 H 0 0 N N N N N N 30.678 5.707  34.979 -0.477  -6.595 -1.811 H141 A1AUB 100 
A1AUB H142 H37 H 0 0 N N N N N N 29.149 6.096  34.559 -0.621  -7.725 -3.046 H142 A1AUB 101 
A1AUB H371 H38 H 0 0 N N N N N N 26.493 9.119  33.130 -0.387  5.665  -2.482 H371 A1AUB 102 
A1AUB H411 H39 H 0 0 N N N N N N 26.236 5.870  28.779 3.752   3.272  -1.378 H411 A1AUB 103 
A1AUB H441 H40 H 0 0 N N N N N N 29.785 3.373  27.473 7.007   2.868  1.579  H441 A1AUB 104 
A1AUB H1   H41 H 0 1 N N N N N N 24.797 14.735 39.844 -8.455  2.088  1.621  H1   A1AUB 105 
A1AUB H191 H42 H 0 0 N N N N N N 27.817 10.178 41.854 -7.262  -6.150 -1.162 H191 A1AUB 106 
A1AUB H2   H43 H 0 1 N N N N N N 27.467 11.673 44.584 -10.266 -1.786 2.370  H2   A1AUB 107 
A1AUB H3   H44 H 0 1 N N N N N N 25.694 13.696 42.340 -12.130 -4.302 1.969  H3   A1AUB 108 
A1AUB H351 H45 H 0 0 N N N N N N 24.787 11.087 35.096 -3.579  8.368  -1.042 H351 A1AUB 109 
A1AUB H4   H46 H 0 1 N N N N N N 24.723 13.251 34.514 -6.880  5.313  0.856  H4   A1AUB 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 
A1AUB P02 O01  SING N N 1   
A1AUB C04 O03  SING N N 2   
A1AUB C05 C04  SING N N 3   
A1AUB O06 C05  SING N N 4   
A1AUB C07 O06  SING N N 5   
A1AUB N10 C09  DOUB Y N 6   
A1AUB C09 N08  SING Y N 7   
A1AUB C11 N08  SING Y N 8   
A1AUB C12 C11  DOUB Y N 9   
A1AUB C13 C12  SING Y N 10  
A1AUB N14 C13  SING N N 11  
A1AUB N15 C13  DOUB Y N 12  
A1AUB C16 N15  SING Y N 13  
A1AUB N17 C16  DOUB Y N 14  
A1AUB N08 C07  SING N N 15  
A1AUB C18 C07  SING N N 16  
A1AUB O19 C18  SING N N 17  
A1AUB C20 C18  SING N N 18  
A1AUB O21 C20  SING N N 19  
A1AUB P22 O21  SING N N 20  
A1AUB O23 P22  SING N N 21  
A1AUB O24 P22  SING N N 22  
A1AUB O25 P22  DOUB N N 23  
A1AUB O03 P02  SING N N 24  
A1AUB O26 P02  DOUB N N 25  
A1AUB O27 P02  SING N N 26  
A1AUB P28 O27  SING N N 27  
A1AUB C30 O29  SING N N 28  
A1AUB C31 C30  SING N N 29  
A1AUB C32 C31  SING N N 30  
A1AUB C33 C31  SING N N 31  
A1AUB C34 C31  SING N N 32  
A1AUB O35 C34  SING N N 33  
A1AUB C36 C34  SING N N 34  
A1AUB C38 N37  SING N N 35  
A1AUB C39 C38  SING N N 36  
A1AUB C40 C39  SING N N 37  
A1AUB C42 N41  SING N N 38  
A1AUB C43 C42  SING N N 39  
A1AUB N44 C43  SING N N 40  
A1AUB C45 N44  SING N N 41  
A1AUB S47 C46  SING N N 42  
A1AUB C48 S47  SING N N 43  
A1AUB C49 C48  SING N N 44  
A1AUB N50 C49  DOUB Y N 45  
A1AUB O51 N50  SING Y N 46  
A1AUB C52 O51  SING Y N 47  
A1AUB C54 C53  DOUB Y N 48  
A1AUB C55 C54  SING Y N 49  
A1AUB C56 C55  DOUB Y N 50  
A1AUB C57 C56  SING Y N 51  
A1AUB C58 C57  DOUB Y N 52  
A1AUB C53 C52  SING N N 53  
A1AUB C59 C52  DOUB Y N 54  
A1AUB C46 C45  SING N N 55  
A1AUB O60 C45  DOUB N N 56  
A1AUB N41 C40  SING N N 57  
A1AUB O61 C40  DOUB N N 58  
A1AUB N37 C36  SING N N 59  
A1AUB O62 C36  DOUB N N 60  
A1AUB O29 P28  SING N N 61  
A1AUB O63 P28  DOUB N N 62  
A1AUB O64 P28  SING N N 63  
A1AUB C05 C20  SING N N 64  
A1AUB N10 C12  SING Y N 65  
A1AUB C11 N17  SING Y N 66  
A1AUB C49 C59  SING Y N 67  
A1AUB C53 C58  SING Y N 68  
A1AUB C20 H201 SING N N 69  
A1AUB C04 H041 SING N N 70  
A1AUB C04 H042 SING N N 71  
A1AUB C05 H051 SING N N 72  
A1AUB C07 H071 SING N N 73  
A1AUB C09 H091 SING N N 74  
A1AUB C16 H161 SING N N 75  
A1AUB C18 H181 SING N N 76  
A1AUB C30 H301 SING N N 77  
A1AUB C30 H302 SING N N 78  
A1AUB C32 H321 SING N N 79  
A1AUB C32 H323 SING N N 80  
A1AUB C32 H322 SING N N 81  
A1AUB C33 H332 SING N N 82  
A1AUB C33 H333 SING N N 83  
A1AUB C33 H331 SING N N 84  
A1AUB C34 H341 SING N N 85  
A1AUB C38 H382 SING N N 86  
A1AUB C38 H381 SING N N 87  
A1AUB C39 H392 SING N N 88  
A1AUB C39 H391 SING N N 89  
A1AUB C42 H422 SING N N 90  
A1AUB C42 H421 SING N N 91  
A1AUB C43 H431 SING N N 92  
A1AUB C43 H432 SING N N 93  
A1AUB C46 H462 SING N N 94  
A1AUB C46 H461 SING N N 95  
A1AUB C48 H481 SING N N 96  
A1AUB C48 H482 SING N N 97  
A1AUB C54 H541 SING N N 98  
A1AUB C55 H551 SING N N 99  
A1AUB C56 H561 SING N N 100 
A1AUB C57 H571 SING N N 101 
A1AUB C58 H581 SING N N 102 
A1AUB C59 H591 SING N N 103 
A1AUB N14 H141 SING N N 104 
A1AUB N14 H142 SING N N 105 
A1AUB N37 H371 SING N N 106 
A1AUB N41 H411 SING N N 107 
A1AUB N44 H441 SING N N 108 
A1AUB O01 H1   SING N N 109 
A1AUB O19 H191 SING N N 110 
A1AUB O23 H2   SING N N 111 
A1AUB O24 H3   SING N N 112 
A1AUB O35 H351 SING N N 113 
A1AUB O64 H4   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 
A1AUB 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)CSCc1cc(on1)c1ccccc1)n1cnc2c(N)ncnc21"                                                                                                                                                                                                                                                                      
A1AUB InChI            InChI                1.06  "InChI=1S/C33H46N9O18P3S/c1-33(2,28(46)31(47)37-9-8-23(43)35-10-11-36-24(44)15-64-14-20-12-21(58-41-20)19-6-4-3-5-7-19)16-56-63(53,54)60-62(51,52)55-13-22-27(59-61(48,49)50)26(45)32(57-22)42-18-40-25-29(34)38-17-39-30(25)42/h3-7,12,17-18,22,26-28,32,45-46H,8-11,13-16H2,1-2H3,(H,35,43)(H,36,44)(H,37,47)(H,51,52)(H,53,54)(H2,34,38,39)(H2,48,49,50)/t22-,26-,27-,28+,32-/m1/s1" 
A1AUB InChIKey         InChI                1.06  YLPJWPUMQHZIRD-GMHMEAMDSA-N                                                                                                                                                                                                                                                                                                                                                             
A1AUB 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)CSCc4cc(on4)c5ccccc5"                                                                                                                                                                                                                                          
A1AUB 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)CSCc4cc(on4)c5ccccc5"                                                                                                                                                                                                                                                 
A1AUB 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)CSCc4cc(on4)c5ccccc5)O"                                                                                                                                                                                                                                                
A1AUB 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)CSCc4cc(on4)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 
A1AUB "SYSTEMATIC NAME" ACDLabs              12.01 "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl (14R)-14-hydroxy-15,15-dimethyl-4,9,13-trioxo-1-(5-phenyl-1,2-oxazol-3-yl)-2-thia-5,8,12-triazahexadecan-16-yl dihydrogen diphosphate (non-preferred name)"                                                            
A1AUB "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-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]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 
A1AUB "Create component" 2024-06-03 RCSB 
A1AUB "Initial release"  2025-05-14 RCSB 
# 
