data_A1IW3
# 
_chem_comp.id                                    A1IW3 
_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~{R})-5-[4-[(1~{S})-1-[[(3~{R})-4,4-bis(fluoranyl)oxolan-3-yl]carbamoyl-methyl-amino]ethyl]pyridin-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                               "C28 H39 F2 N8 O15 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2024-12-19 
_chem_comp.pdbx_modified_date                    2025-12-19 
_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                        827.598 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IW3 
_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        9HQ0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IW3 N1  N1  N 0 1 N N N N N N 15.347 25.074 7.248  -6.354 -3.807 0.204  N1  A1IW3 1  
A1IW3 C7  C1  C 0 1 N N N N N N 14.167 23.705 8.954  -4.952 -5.795 0.652  C7  A1IW3 2  
A1IW3 C8  C2  C 0 1 Y N N N N N 12.348 27.229 5.021  -6.700 0.445  -1.361 C8  A1IW3 3  
A1IW3 N2  N2  N 1 1 Y N N N N N 9.710  26.468 4.734  -4.891 2.468  -1.686 N2  A1IW3 4  
A1IW3 C9  C3  C 0 1 Y N N N N N 11.968 25.899 5.145  -6.322 0.863  -2.628 C9  A1IW3 5  
A1IW3 O1  O1  O 0 1 N N N N N N 15.999 22.268 8.602  -7.061 -6.736 1.179  O1  A1IW3 6  
A1IW3 C1  C4  C 0 1 N N S N N N 13.791 27.680 5.205  -7.692 -0.675 -1.182 C1  A1IW3 7  
A1IW3 O5  O2  O 0 1 N N N N N N 7.448  32.186 5.543  1.348  5.488  1.962  O5  A1IW3 8  
A1IW3 C5  C5  C 0 1 N N N N N N 16.532 23.568 8.826  -7.250 -6.092 -0.099 C5  A1IW3 9  
A1IW3 C6  C6  C 0 1 N N N N N N 14.673 22.245 9.121  -5.650 -7.037 1.250  C6  A1IW3 10 
A1IW3 N3  N3  N 0 1 Y N N N N N 16.675 29.924 6.509  7.423  -1.101 -0.794 N3  A1IW3 11 
A1IW3 C4  C7  C 0 1 N N R N N N 15.386 24.551 8.608  -6.029 -5.159 -0.255 C4  A1IW3 12 
A1IW3 O4  O3  O 0 1 N N N N N N 7.061  31.096 7.822  -0.141 3.755  3.036  O4  A1IW3 13 
A1IW3 C3  C8  C 0 1 N N N N N N 14.620 26.154 6.929  -6.849 -2.901 -0.663 C3  A1IW3 14 
A1IW3 O3  O4  O 0 1 N N N N N N 7.508  29.689 5.677  -0.403 4.123  0.552  O3  A1IW3 15 
A1IW3 C2  C9  C 0 1 N N N N N N 15.398 25.797 4.610  -6.947 -1.292 1.164  C2  A1IW3 16 
A1IW3 N4  N4  N 0 1 Y N N N N N 17.625 30.001 4.468  8.928  0.375  -1.360 N4  A1IW3 17 
A1IW3 N   N5  N 0 1 N N N N N N 14.630 26.527 5.614  -7.154 -1.659 -0.239 N   A1IW3 18 
A1IW3 C   C10 C 0 1 N N N N N N 14.371 28.359 3.970  -9.005 -0.110 -0.635 C   A1IW3 19 
A1IW3 O   O5  O 0 1 N N N N N N 13.972 26.764 7.765  -7.021 -3.206 -1.828 O   A1IW3 20 
A1IW3 C10 C11 C 0 1 Y N N N N N 10.651 25.542 5.001  -5.405 1.889  -2.753 C10 A1IW3 21 
A1IW3 C11 C12 C 0 1 Y N N N N N 10.055 27.763 4.594  -5.227 2.096  -0.466 C11 A1IW3 22 
A1IW3 C12 C13 C 0 1 Y N N N N N 11.358 28.163 4.744  -6.138 1.077  -0.263 C12 A1IW3 23 
A1IW3 C13 C14 C 0 1 N N R N N N 8.268  26.041 4.554  -3.922 3.553  -1.860 C13 A1IW3 24 
A1IW3 C14 C15 C 0 1 N N R N N N 6.678  27.447 5.502  -2.296 4.778  -0.799 C14 A1IW3 25 
A1IW3 C15 C16 C 0 1 N N N N N N 7.367  28.447 6.393  -1.555 4.968  0.526  C15 A1IW3 26 
A1IW3 C16 C17 C 0 1 N N N N N N 12.902 31.786 6.425  4.114  -0.177 2.306  C16 A1IW3 27 
A1IW3 C17 C18 C 0 1 N N R N N N 13.900 31.552 7.521  4.480  -1.241 1.270  C17 A1IW3 28 
A1IW3 C18 C19 C 0 1 N N R N N N 15.883 30.322 7.672  6.240  -1.694 -0.165 C18 A1IW3 29 
A1IW3 C19 C20 C 0 1 N N R N N N 16.157 31.741 8.201  6.623  -2.397 1.163  C19 A1IW3 30 
A1IW3 C20 C21 C 0 1 N N S N N N 15.043 32.549 7.542  5.285  -2.371 1.941  C20 A1IW3 31 
A1IW3 C21 C22 C 0 1 Y N N N N N 16.835 30.599 5.326  7.842  0.190  -0.666 C21 A1IW3 32 
A1IW3 C22 C23 C 0 1 Y N N N N N 18.008 28.839 5.127  9.275  -0.783 -1.972 C22 A1IW3 33 
A1IW3 C23 C24 C 0 1 Y N N N N N 18.850 27.766 4.761  10.321 -1.175 -2.825 C23 A1IW3 34 
A1IW3 C24 C25 C 0 1 Y N N N N N 18.392 26.844 6.835  9.427  -3.302 -2.886 C24 A1IW3 35 
A1IW3 C25 C26 C 0 1 Y N N N N N 17.429 28.779 6.384  8.315  -1.744 -1.614 C25 A1IW3 36 
A1IW3 C26 C27 C 0 1 N N S N N N 6.449  26.087 6.146  -3.498 5.745  -0.887 C26 A1IW3 37 
A1IW3 C27 C28 C 0 1 N N R N N N 7.720  25.300 5.785  -4.592 4.920  -1.600 C27 A1IW3 38 
A1IW3 F   F1  F 0 1 N N N N N N 13.204 23.815 7.986  -4.580 -4.906 1.667  F   A1IW3 39 
A1IW3 F1  F2  F 0 1 N N N N N N 13.565 24.175 10.088 -3.837 -6.175 -0.102 F1  A1IW3 40 
A1IW3 N5  N6  N 0 1 N N N N N N 19.480 27.671 3.581  11.295 -0.272 -3.211 N5  A1IW3 41 
A1IW3 N6  N7  N 0 1 Y N N N N N 19.022 26.768 5.660  10.352 -2.433 -3.251 N6  A1IW3 42 
A1IW3 N7  N8  N 0 1 Y N N N N N 17.583 27.806 7.289  8.429  -2.980 -2.090 N7  A1IW3 43 
A1IW3 O10 O6  O 0 1 N N N N N N 14.510 30.257 7.338  5.317  -0.666 0.253  O10 A1IW3 44 
A1IW3 O11 O7  O 0 1 N N N N N N 15.986 31.791 9.614  7.048  -3.740 0.924  O11 A1IW3 45 
A1IW3 O12 O8  O 0 1 N N N N N N 14.639 33.643 8.356  4.603  -3.619 1.806  O12 A1IW3 46 
A1IW3 O13 O9  O 0 1 N N N N N N 5.223  25.522 5.698  -3.156 6.900  -1.655 O13 A1IW3 47 
A1IW3 O14 O10 O 0 1 N N N N N N 7.427  23.957 5.426  -4.961 5.539  -2.834 O14 A1IW3 48 
A1IW3 O2  O11 O 0 1 N N N N N N 7.478  27.178 4.336  -2.878 3.458  -0.866 O2  A1IW3 49 
A1IW3 O6  O12 O 0 1 N N N N N N 9.277  30.953 6.753  1.714  2.918  1.543  O6  A1IW3 50 
A1IW3 O7  O13 O 0 1 N N N N N N 10.010 33.372 6.731  1.973  1.627  3.696  O7  A1IW3 51 
A1IW3 O8  O14 O 0 1 N N N N N N 10.579 31.797 4.794  3.931  3.034  2.950  O8  A1IW3 52 
A1IW3 O9  O15 O 0 1 N N N N N N 11.624 31.449 6.985  3.284  0.815  1.698  O9  A1IW3 53 
A1IW3 P   P1  P 0 1 N N N N N N 7.715  31.031 6.494  0.613  4.064  1.800  P   A1IW3 54 
A1IW3 P1  P2  P 0 1 N N N N N N 10.372 32.009 6.311  2.709  2.089  2.498  P1  A1IW3 55 
A1IW3 H7  H1  H 0 1 N N N N N N 15.876 24.615 6.534  -6.217 -3.564 1.133  H7  A1IW3 56 
A1IW3 H13 H2  H 0 1 N N N N N N 12.711 25.144 5.355  -6.739 0.392  -3.506 H13 A1IW3 57 
A1IW3 H   H3  H 0 1 N N N N N N 13.805 28.416 6.023  -7.876 -1.155 -2.143 H   A1IW3 58 
A1IW3 H21 H4  H 0 1 N N N N N N 6.870  32.814 5.961  1.862  5.755  1.188  H21 A1IW3 59 
A1IW3 H10 H5  H 0 1 N N N N N N 17.347 23.772 8.116  -7.266 -6.833 -0.899 H10 A1IW3 60 
A1IW3 H9  H6  H 0 1 N N N N N N 16.912 23.650 9.855  -8.174 -5.514 -0.100 H9  A1IW3 61 
A1IW3 H12 H7  H 0 1 N N N N N N 14.043 21.547 8.550  -5.421 -7.923 0.657  H12 A1IW3 62 
A1IW3 H11 H8  H 0 1 N N N N N N 14.675 21.953 10.181 -5.344 -7.183 2.285  H11 A1IW3 63 
A1IW3 H8  H9  H 0 1 N N N N N N 15.473 25.376 9.330  -5.691 -5.139 -1.292 H8  A1IW3 64 
A1IW3 H5  H10 H 0 1 N N N N N N 15.955 24.982 5.095  -5.914 -0.976 1.308  H5  A1IW3 65 
A1IW3 H4  H11 H 0 1 N N N N N N 14.713 25.377 3.859  -7.617 -0.474 1.428  H4  A1IW3 66 
A1IW3 H6  H12 H 0 1 N N N N N N 16.105 26.482 4.120  -7.155 -2.153 1.799  H6  A1IW3 67 
A1IW3 H1  H13 H 0 1 N N N N N N 13.734 29.209 3.685  -8.821 0.370  0.326  H1  A1IW3 68 
A1IW3 H3  H14 H 0 1 N N N N N N 15.386 28.720 4.193  -9.406 0.622  -1.336 H3  A1IW3 69 
A1IW3 H2  H15 H 0 1 N N N N N N 14.412 27.638 3.140  -9.723 -0.920 -0.506 H2  A1IW3 70 
A1IW3 H14 H16 H 0 1 N N N N N N 10.365 24.505 5.103  -5.106 2.220  -3.737 H14 A1IW3 71 
A1IW3 H15 H17 H 0 1 N N N N N N 9.296  28.495 4.361  -4.785 2.595  0.384  H15 A1IW3 72 
A1IW3 H16 H18 H 0 1 N N N N N N 11.615 29.207 4.646  -6.409 0.778  0.739  H16 A1IW3 73 
A1IW3 H17 H19 H 0 1 N N N N N N 8.207  25.365 3.688  -3.495 3.522  -2.862 H17 A1IW3 74 
A1IW3 H18 H20 H 0 1 N N N N N N 5.704  27.858 5.196  -1.618 4.939  -1.638 H18 A1IW3 75 
A1IW3 H19 H21 H 0 1 N N N N N N 6.766  28.610 7.300  -2.216 4.706  1.352  H19 A1IW3 76 
A1IW3 H20 H22 H 0 1 N N N N N N 8.361  28.068 6.675  -1.245 6.008  0.624  H20 A1IW3 77 
A1IW3 H24 H23 H 0 1 N N N N N N 13.124 31.143 5.561  3.576  -0.643 3.132  H24 A1IW3 78 
A1IW3 H23 H24 H 0 1 N N N N N N 12.917 32.840 6.111  5.023  0.292  2.683  H23 A1IW3 79 
A1IW3 H25 H25 H 0 1 N N N N N N 13.382 31.586 8.491  3.574  -1.646 0.819  H25 A1IW3 80 
A1IW3 H26 H26 H 0 1 N N N N N N 16.088 29.617 8.491  5.756  -2.395 -0.845 H26 A1IW3 81 
A1IW3 H27 H27 H 0 1 N N N N N N 17.147 32.096 7.880  7.392  -1.836 1.693  H27 A1IW3 82 
A1IW3 H29 H28 H 0 1 N N N N N N 15.324 32.856 6.524  5.459  -2.142 2.992  H29 A1IW3 83 
A1IW3 H31 H29 H 0 1 N N N N N N 16.352 31.542 5.119  7.347  0.947  -0.077 H31 A1IW3 84 
A1IW3 H34 H30 H 0 1 N N N N N N 18.559 26.017 7.509  9.491  -4.315 -3.255 H34 A1IW3 85 
A1IW3 H35 H31 H 0 1 N N N N N N 6.423  26.218 7.238  -3.828 6.035  0.111  H35 A1IW3 86 
A1IW3 H37 H32 H 0 1 N N N N N N 8.444  25.353 6.611  -5.463 4.802  -0.956 H37 A1IW3 87 
A1IW3 H33 H33 H 0 1 N N N N N N 20.010 26.823 3.553  11.262 0.644  -2.893 H33 A1IW3 88 
A1IW3 H32 H34 H 0 1 N N N N N N 18.806 27.667 2.843  12.012 -0.555 -3.800 H32 A1IW3 89 
A1IW3 H28 H35 H 0 1 N N N N N N 16.159 32.672 9.923  7.298  -4.222 1.724  H28 A1IW3 90 
A1IW3 H30 H36 H 0 1 N N N N N N 13.946 34.125 7.919  5.092  -4.375 2.159  H30 A1IW3 91 
A1IW3 H36 H37 H 0 1 N N N N N N 5.095  24.675 6.109  -3.875 7.541  -1.742 H36 A1IW3 92 
A1IW3 H38 H38 H 0 1 N N N N N N 8.233  23.503 5.210  -5.386 6.401  -2.730 H38 A1IW3 93 
A1IW3 H22 H39 H 0 1 N N N N N N 10.435 32.617 4.337  4.459  3.374  2.215  H22 A1IW3 94 
# 
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 
A1IW3 C   C1  SING N N 1  
A1IW3 N   C1  SING N N 2  
A1IW3 C2  N   SING N N 3  
A1IW3 C3  N   SING N N 4  
A1IW3 O   C3  DOUB N N 5  
A1IW3 N1  C3  SING N N 6  
A1IW3 C4  N1  SING N N 7  
A1IW3 C4  C5  SING N N 8  
A1IW3 C5  O1  SING N N 9  
A1IW3 O1  C6  SING N N 10 
A1IW3 C6  C7  SING N N 11 
A1IW3 C7  C4  SING N N 12 
A1IW3 F   C7  SING N N 13 
A1IW3 F1  C7  SING N N 14 
A1IW3 C1  C8  SING N N 15 
A1IW3 C8  C9  DOUB Y N 16 
A1IW3 C9  C10 SING Y N 17 
A1IW3 C10 N2  DOUB Y N 18 
A1IW3 C11 N2  SING Y N 19 
A1IW3 C12 C11 DOUB Y N 20 
A1IW3 C8  C12 SING Y N 21 
A1IW3 N2  C13 SING N N 22 
A1IW3 C13 O2  SING N N 23 
A1IW3 O2  C14 SING N N 24 
A1IW3 C14 C15 SING N N 25 
A1IW3 C15 O3  SING N N 26 
A1IW3 O3  P   SING N N 27 
A1IW3 O4  P   DOUB N N 28 
A1IW3 O5  P   SING N N 29 
A1IW3 P   O6  SING N N 30 
A1IW3 O6  P1  SING N N 31 
A1IW3 P1  O7  DOUB N N 32 
A1IW3 O8  P1  SING N N 33 
A1IW3 O9  P1  SING N N 34 
A1IW3 C16 O9  SING N N 35 
A1IW3 C17 C16 SING N N 36 
A1IW3 C17 O10 SING N N 37 
A1IW3 O10 C18 SING N N 38 
A1IW3 C18 C19 SING N N 39 
A1IW3 O11 C19 SING N N 40 
A1IW3 C19 C20 SING N N 41 
A1IW3 C20 C17 SING N N 42 
A1IW3 O12 C20 SING N N 43 
A1IW3 N3  C18 SING N N 44 
A1IW3 N3  C21 SING Y N 45 
A1IW3 C21 N4  DOUB Y N 46 
A1IW3 N4  C22 SING Y N 47 
A1IW3 C22 C23 DOUB Y N 48 
A1IW3 N5  C23 SING N N 49 
A1IW3 C23 N6  SING Y N 50 
A1IW3 N6  C24 DOUB Y N 51 
A1IW3 C24 N7  SING Y N 52 
A1IW3 N7  C25 DOUB Y N 53 
A1IW3 C25 N3  SING Y N 54 
A1IW3 C22 C25 SING Y N 55 
A1IW3 C26 C14 SING N N 56 
A1IW3 O13 C26 SING N N 57 
A1IW3 C27 C26 SING N N 58 
A1IW3 C13 C27 SING N N 59 
A1IW3 O14 C27 SING N N 60 
A1IW3 N1  H7  SING N N 61 
A1IW3 C9  H13 SING N N 62 
A1IW3 C1  H   SING N N 63 
A1IW3 O5  H21 SING N N 64 
A1IW3 C5  H10 SING N N 65 
A1IW3 C5  H9  SING N N 66 
A1IW3 C6  H12 SING N N 67 
A1IW3 C6  H11 SING N N 68 
A1IW3 C4  H8  SING N N 69 
A1IW3 C2  H5  SING N N 70 
A1IW3 C2  H4  SING N N 71 
A1IW3 C2  H6  SING N N 72 
A1IW3 C   H1  SING N N 73 
A1IW3 C   H3  SING N N 74 
A1IW3 C   H2  SING N N 75 
A1IW3 C10 H14 SING N N 76 
A1IW3 C11 H15 SING N N 77 
A1IW3 C12 H16 SING N N 78 
A1IW3 C13 H17 SING N N 79 
A1IW3 C14 H18 SING N N 80 
A1IW3 C15 H19 SING N N 81 
A1IW3 C15 H20 SING N N 82 
A1IW3 C16 H24 SING N N 83 
A1IW3 C16 H23 SING N N 84 
A1IW3 C17 H25 SING N N 85 
A1IW3 C18 H26 SING N N 86 
A1IW3 C19 H27 SING N N 87 
A1IW3 C20 H29 SING N N 88 
A1IW3 C21 H31 SING N N 89 
A1IW3 C24 H34 SING N N 90 
A1IW3 C26 H35 SING N N 91 
A1IW3 C27 H37 SING N N 92 
A1IW3 N5  H33 SING N N 93 
A1IW3 N5  H32 SING N N 94 
A1IW3 O11 H28 SING N N 95 
A1IW3 O12 H30 SING N N 96 
A1IW3 O13 H36 SING N N 97 
A1IW3 O14 H38 SING N N 98 
A1IW3 O8  H22 SING N N 99 
# 
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 
A1IW3 InChI            InChI                1.06  "InChI=1S/C28H38F2N8O15P2/c1-13(36(2)27(43)35-17-9-48-10-28(17,29)30)14-3-5-37(6-4-14)25-21(41)19(39)15(51-25)7-49-54(44,45)53-55(46,47)50-8-16-20(40)22(42)26(52-16)38-12-34-18-23(31)32-11-33-24(18)38/h3-6,11-13,15-17,19-22,25-26,39-42H,7-10H2,1-2H3,(H4-,31,32,33,35,43,44,45,46,47)/p+1/t13-,15+,16+,17+,19+,20+,21+,22+,25+,26+/m0/s1" 
A1IW3 InChIKey         InChI                1.06  FJAKNISJYIAILQ-WGZWPXMKSA-O                                                                                                                                                                                                                                                                                                                    
A1IW3 SMILES_CANONICAL CACTVS               3.385 "C[C@H](N(C)C(=O)N[C@@H]1COCC1(F)F)c2cc[n+](cc2)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O"                                                                                                                                                                                        
A1IW3 SMILES           CACTVS               3.385 "C[CH](N(C)C(=O)N[CH]1COCC1(F)F)c2cc[n+](cc2)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O"                                                                                                                                                                                                      
A1IW3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1cc[n+](cc1)[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)N(C)C(=O)N[C@@H]6COCC6(F)F"                                                                                                                                                                                        
A1IW3 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1cc[n+](cc1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)N(C)C(=O)NC6COCC6(F)F"                                                                                                                                                                                                                                      
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_pdbx_chem_comp_identifier.comp_id           A1IW3 
_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~{R})-5-[4-[(1~{S})-1-[[(3~{R})-4,4-bis(fluoranyl)oxolan-3-yl]carbamoyl-methyl-amino]ethyl]pyridin-1-ium-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate" 
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loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IW3 "Create component" 2024-12-19 PDBE 
A1IW3 "Initial release"  2025-12-24 RCSB 
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