data_A1IWN
# 
_chem_comp.id                                    A1IWN 
_chem_comp.name                                  "[[(2~{S},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~{R})-1-[[(3~{R})-4,4-bis(fluoranyl)oxolan-3-yl]carbamoyl-methyl-amino]-2-phenoxy-ethyl]pyridin-1-ium-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                               "C34 H43 F2 N8 O16 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2024-12-18 
_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                        919.694 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IWN 
_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        9HQH 
_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 
A1IWN N1  N1  N 1 1 Y N N N N N 17.733 -5.453  -2.809 -3.145  2.653  -2.007 N1  A1IWN 1   
A1IWN C7  C1  C 0 1 Y N N N N N 21.017 -11.204 0.628  -10.772 -1.814 1.855  C7  A1IWN 2   
A1IWN C8  C2  C 0 1 Y N N N N N 20.954 -10.461 -0.548 -9.601  -2.083 1.174  C8  A1IWN 3   
A1IWN N2  N2  N 0 1 Y N N N N N 24.628 -8.448  -4.627 6.052   -2.229 -0.736 N2  A1IWN 4   
A1IWN C9  C3  C 0 1 Y N N N N N 20.376 -6.205  -3.063 -4.651  0.497  -1.262 C9  A1IWN 5   
A1IWN O1  O1  O 0 1 N N N N N N 15.452 -6.114  -2.520 -1.127  3.876  -1.617 O1  A1IWN 6   
A1IWN C1  C4  C 0 1 N N R N N N 21.821 -6.637  -3.174 -5.486  -0.687 -0.850 C1  A1IWN 7   
A1IWN O5  O2  O 0 1 N N N N N N 17.321 -9.825  -4.649 3.327   3.941  1.046  O5  A1IWN 8   
A1IWN C5  C5  C 0 1 Y N N N N N 23.000 -10.024 1.295  -10.205 0.513  1.920  C5  A1IWN 9   
A1IWN C6  C6  C 0 1 Y N N N N N 22.040 -10.990 1.544  -11.075 -0.517 2.226  C6  A1IWN 10  
A1IWN N3  N3  N 0 1 Y N N N N N 25.513 -8.717  -2.576 6.318   -1.576 -2.802 N3  A1IWN 11  
A1IWN C4  C7  C 0 1 Y N N N N N 22.948 -9.269  0.134  -9.036  0.250  1.234  C4  A1IWN 12  
A1IWN O4  O3  O 0 1 N N N N N N 15.427 -11.184 -3.522 2.777   6.511  1.137  O4  A1IWN 13  
A1IWN C3  C8  C 0 1 Y N N N N N 21.929 -9.499  -0.793 -8.729  -1.050 0.861  C3  A1IWN 14  
A1IWN O3  O4  O 0 1 N N N N N N 15.069 -10.130 -5.751 1.344   4.816  2.340  O3  A1IWN 15  
A1IWN C2  C9  C 0 1 N N N N N N 22.210 -7.395  -1.909 -6.726  -0.200 -0.098 C2  A1IWN 16  
A1IWN N4  N4  N 0 1 N N N N N N 27.472 -6.562  -1.499 6.638   -3.535 -5.150 N4  A1IWN 17  
A1IWN F1  F1  F 0 1 N N N N N N 21.226 -2.697  -5.829 -1.741  -4.572 1.751  F1  A1IWN 18  
A1IWN C33 C10 C 0 1 N N N N N N 22.168 -2.726  -6.835 -2.155  -5.519 0.808  C33 A1IWN 19  
A1IWN F   F2  F 0 1 N N N N N N 21.525 -3.522  -7.728 -1.099  -5.854 -0.045 F   A1IWN 20  
A1IWN C32 C11 C 0 1 N N N N N N 22.539 -1.348  -7.380 -2.706  -6.779 1.512  C32 A1IWN 21  
A1IWN O15 O5  O 0 1 N N N N N N 23.725 -1.001  -6.675 -4.134  -6.569 1.579  O15 A1IWN 22  
A1IWN C31 C12 C 0 1 N N N N N N 24.485 -2.205  -6.538 -4.493  -5.986 0.308  C31 A1IWN 23  
A1IWN C30 C13 C 0 1 N N R N N N 23.485 -3.357  -6.393 -3.358  -4.985 -0.002 C30 A1IWN 24  
A1IWN N7  N5  N 0 1 N N N N N N 23.429 -3.906  -5.042 -3.723  -3.640 0.447  N7  A1IWN 25  
A1IWN C29 C14 C 0 1 N N N N N N 22.806 -5.107  -4.806 -4.362  -2.800 -0.392 C29 A1IWN 26  
A1IWN O14 O6  O 0 1 N N N N N N 22.317 -5.764  -5.712 -4.635  -3.159 -1.520 O14 A1IWN 27  
A1IWN N   N6  N 0 1 N N N N N N 22.744 -5.527  -3.498 -4.698  -1.562 0.022  N   A1IWN 28  
A1IWN C   C15 C 0 1 N N N N N N 23.233 -4.689  -2.399 -4.274  -1.090 1.342  C   A1IWN 29  
A1IWN O   O7  O 0 1 N N N N N N 21.858 -8.789  -1.967 -7.576  -1.312 0.191  O   A1IWN 30  
A1IWN C13 C16 C 0 1 Y N N N N N 19.374 -7.156  -2.899 -4.552  0.867  -2.595 C13 A1IWN 31  
A1IWN C12 C17 C 0 1 Y N N N N N 18.069 -6.760  -2.766 -3.776  1.960  -2.934 C12 A1IWN 32  
A1IWN C11 C18 C 0 1 Y N N N N N 18.686 -4.516  -2.973 -3.221  2.334  -0.730 C11 A1IWN 33  
A1IWN C10 C19 C 0 1 Y N N N N N 20.006 -4.867  -3.092 -3.973  1.251  -0.316 C10 A1IWN 34  
A1IWN C14 C20 C 0 1 N N R N N N 16.293 -4.994  -2.680 -2.333  3.805  -2.408 C14 A1IWN 35  
A1IWN C28 C21 C 0 1 N N R N N N 15.839 -4.212  -3.920 -3.063  5.130  -2.073 C28 A1IWN 36  
A1IWN O13 O8  O 0 1 N N N N N N 15.580 -2.877  -3.506 -3.944  5.509  -3.133 O13 A1IWN 37  
A1IWN C27 C22 C 0 1 N N S N N N 14.564 -4.942  -4.356 -1.885  6.128  -1.951 C27 A1IWN 38  
A1IWN O12 O9  O 0 1 N N N N N N 13.416 -4.241  -3.886 -1.719  6.857  -3.169 O12 A1IWN 39  
A1IWN C15 C23 C 0 1 N N R N N N 14.703 -6.329  -3.731 -0.659  5.233  -1.686 C15 A1IWN 40  
A1IWN C16 C24 C 0 1 N N N N N N 15.338 -7.409  -4.566 -0.005  5.627  -0.360 C16 A1IWN 41  
A1IWN O2  O10 O 0 1 N N N N N N 15.504 -8.615  -3.765 1.196   4.873  -0.179 O2  A1IWN 42  
A1IWN P   P1  P 0 1 N N N N N N 15.747 -9.998  -4.451 2.143   5.030  1.113  P   A1IWN 43  
A1IWN P1  P2  P 0 1 N N N N N N 18.506 -10.882 -4.870 4.320   3.300  2.139  P1  A1IWN 44  
A1IWN O6  O11 O 0 1 N N N N N N 18.397 -12.026 -3.898 5.453   4.374  2.531  O6  A1IWN 45  
A1IWN O7  O12 O 0 1 N N N N N N 18.505 -11.260 -6.340 3.550   2.931  3.348  O7  A1IWN 46  
A1IWN O8  O13 O 0 1 N N N N N N 19.951 -10.202 -4.589 5.017   1.985  1.525  O8  A1IWN 47  
A1IWN C17 C25 C 0 1 N N N N N N 20.909 -10.468 -5.633 5.873   1.130  2.286  C17 A1IWN 48  
A1IWN C18 C26 C 0 1 N N N N N N 22.278 -10.097 -5.163 6.362   -0.019 1.403  C18 A1IWN 49  
A1IWN C21 C27 C 0 1 N N S N N N 23.420 -10.967 -5.705 7.350   -0.924 2.182  C21 A1IWN 50  
A1IWN O11 O14 O 0 1 N N N N N N 22.945 -11.898 -6.667 6.950   -1.059 3.547  O11 A1IWN 51  
A1IWN C20 C28 C 0 1 N N R N N N 24.255 -9.999  -6.522 7.217   -2.271 1.431  C20 A1IWN 52  
A1IWN O10 O15 O 0 1 N N N N N N 23.843 -10.034 -7.894 7.216   -3.359 2.357  O10 A1IWN 53  
A1IWN C19 C29 C 0 1 N N R N N N 23.902 -8.680  -5.861 5.857   -2.172 0.714  C19 A1IWN 54  
A1IWN O9  O16 O 0 1 N N N N N N 22.526 -8.748  -5.590 5.272   -0.908 1.076  O9  A1IWN 55  
A1IWN C26 C30 C 0 1 Y N N N N N 25.454 -7.375  -4.420 6.160   -3.366 -1.497 C26 A1IWN 56  
A1IWN C23 C31 C 0 1 Y N N N N N 25.988 -7.548  -3.153 6.330   -2.931 -2.822 C23 A1IWN 57  
A1IWN C22 C32 C 0 1 Y N N N N N 24.728 -9.219  -3.498 6.155   -1.163 -1.579 C22 A1IWN 58  
A1IWN N6  N7  N 0 1 Y N N N N N 25.690 -6.361  -5.262 6.136   -4.670 -1.243 N6  A1IWN 59  
A1IWN C25 C33 C 0 1 Y N N N N N 26.531 -5.481  -4.728 6.269   -5.546 -2.217 C25 A1IWN 60  
A1IWN N5  N8  N 0 1 Y N N N N N 27.104 -5.499  -3.518 6.431   -5.185 -3.477 N5  A1IWN 61  
A1IWN C24 C34 C 0 1 Y N N N N N 26.861 -6.540  -2.691 6.468   -3.903 -3.827 C24 A1IWN 62  
A1IWN H1  H1  H 0 1 N N N N N N 20.265 -11.952 0.830  -11.453 -2.617 2.095  H1  A1IWN 63  
A1IWN H2  H2  H 0 1 N N N N N N 20.159 -10.629 -1.260 -9.364  -3.096 0.885  H2  A1IWN 64  
A1IWN H3  H3  H 0 1 N N N N N N 21.875 -7.358  -4.003 -5.794  -1.241 -1.737 H3  A1IWN 65  
A1IWN H4  H4  H 0 1 N N N N N N 23.793 -9.858  2.009  -10.445 1.526  2.210  H4  A1IWN 66  
A1IWN H5  H5  H 0 1 N N N N N N 22.086 -11.577 2.449  -11.994 -0.308 2.754  H5  A1IWN 67  
A1IWN H6  H6  H 0 1 N N N N N N 23.691 -8.508  -0.053 -8.357  1.056  0.995  H6  A1IWN 68  
A1IWN H7  H7  H 0 1 N N N N N N 14.844 -11.787 -3.967 3.314   6.721  0.361  H7  A1IWN 69  
A1IWN H8  H8  H 0 1 N N N N N N 23.298 -7.312  -1.770 -6.422  0.276  0.835  H8  A1IWN 70  
A1IWN H9  H9  H 0 1 N N N N N N 21.695 -6.937  -1.052 -7.266  0.519  -0.713 H9  A1IWN 71  
A1IWN H10 H10 H 0 1 N N N N N N 28.049 -5.751  -1.405 6.663   -2.596 -5.393 H10 A1IWN 72  
A1IWN H11 H11 H 0 1 N N N N N N 26.785 -6.569  -0.772 6.732   -4.216 -5.835 H11 A1IWN 73  
A1IWN H12 H12 H 0 1 N N N N N N 22.728 -1.395  -8.463 -2.481  -7.670 0.927  H12 A1IWN 74  
A1IWN H13 H13 H 0 1 N N N N N N 21.739 -0.621  -7.179 -2.288  -6.867 2.515  H13 A1IWN 75  
A1IWN H14 H14 H 0 1 N N N N N N 25.111 -2.359  -7.429 -4.542  -6.756 -0.462 H14 A1IWN 76  
A1IWN H15 H15 H 0 1 N N N N N N 25.125 -2.147  -5.646 -5.448  -5.465 0.386  H15 A1IWN 77  
A1IWN H16 H16 H 0 1 N N N N N N 23.755 -4.151  -7.105 -3.130  -4.985 -1.068 H16 A1IWN 78  
A1IWN H17 H17 H 0 1 N N N N N N 23.847 -3.405  -4.284 -3.505  -3.353 1.347  H17 A1IWN 79  
A1IWN H18 H18 H 0 1 N N N N N N 23.088 -5.215  -1.444 -3.265  -0.684 1.277  H18 A1IWN 80  
A1IWN H19 H19 H 0 1 N N N N N N 24.303 -4.482  -2.545 -4.957  -0.313 1.686  H19 A1IWN 81  
A1IWN H20 H20 H 0 1 N N N N N N 22.675 -3.741  -2.384 -4.287  -1.922 2.046  H20 A1IWN 82  
A1IWN H21 H21 H 0 1 N N N N N N 19.625 -8.206  -2.877 -5.074  0.309  -3.357 H21 A1IWN 83  
A1IWN H22 H22 H 0 1 N N N N N N 17.299 -7.504  -2.625 -3.687  2.249  -3.971 H22 A1IWN 84  
A1IWN H23 H23 H 0 1 N N N N N N 18.407 -3.473  -3.011 -2.690  2.926  0.000  H23 A1IWN 85  
A1IWN H24 H24 H 0 1 N N N N N N 20.759 -4.102  -3.208 -4.028  0.992  0.731  H24 A1IWN 86  
A1IWN H25 H25 H 0 1 N N N N N N 16.212 -4.333  -1.804 -2.093  3.753  -3.470 H25 A1IWN 87  
A1IWN H26 H26 H 0 1 N N N N N N 16.603 -4.263  -4.710 -3.604  5.049  -1.130 H26 A1IWN 88  
A1IWN H27 H27 H 0 1 N N N N N N 16.394 -2.462  -3.245 -4.424  6.332  -2.970 H27 A1IWN 89  
A1IWN H28 H28 H 0 1 N N N N N N 14.550 -5.032  -5.452 -2.049  6.811  -1.118 H28 A1IWN 90  
A1IWN H29 H29 H 0 1 N N N N N N 12.630 -4.699  -4.160 -2.486  7.392  -3.415 H29 A1IWN 91  
A1IWN H30 H30 H 0 1 N N N N N N 13.693 -6.669  -3.459 0.058   5.337  -2.501 H30 A1IWN 92  
A1IWN H31 H31 H 0 1 N N N N N N 16.322 -7.067  -4.920 0.233   6.690  -0.374 H31 A1IWN 93  
A1IWN H32 H32 H 0 1 N N N N N N 14.694 -7.630  -5.430 -0.692  5.418  0.460  H32 A1IWN 94  
A1IWN H33 H33 H 0 1 N N N N N N 18.342 -12.845 -4.377 5.997   4.661  1.785  H33 A1IWN 95  
A1IWN H34 H34 H 0 1 N N N N N N 20.654 -9.875  -6.524 6.729   1.701  2.645  H34 A1IWN 96  
A1IWN H35 H35 H 0 1 N N N N N N 20.886 -11.538 -5.887 5.322   0.727  3.136  H35 A1IWN 97  
A1IWN H36 H36 H 0 1 N N N N N N 22.300 -10.145 -4.064 6.827   0.366  0.496  H36 A1IWN 98  
A1IWN H37 H37 H 0 1 N N N N N N 24.001 -11.430 -4.893 8.367   -0.539 2.113  H37 A1IWN 99  
A1IWN H38 H38 H 0 1 N N N N N N 22.405 -12.551 -6.237 7.537   -1.616 4.076  H38 A1IWN 100 
A1IWN H39 H39 H 0 1 N N N N N N 25.327 -10.217 -6.408 8.023   -2.387 0.706  H39 A1IWN 101 
A1IWN H40 H40 H 0 1 N N N N N N 24.079 -10.872 -8.275 8.049   -3.468 2.837  H40 A1IWN 102 
A1IWN H41 H41 H 0 1 N N N N N N 24.110 -7.865  -6.569 5.208   -2.987 1.035  H41 A1IWN 103 
A1IWN H42 H42 H 0 1 N N N N N N 24.206 -10.157 -3.379 6.107   -0.127 -1.276 H42 A1IWN 104 
A1IWN H43 H43 H 0 1 N N N N N N 26.786 -4.639  -5.354 6.246   -6.598 -1.977 H43 A1IWN 105 
# 
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 
A1IWN O10 C20 SING N N 1   
A1IWN F   C33 SING N N 2   
A1IWN C32 C33 SING N N 3   
A1IWN C32 O15 SING N N 4   
A1IWN C33 C30 SING N N 5   
A1IWN C33 F1  SING N N 6   
A1IWN O15 C31 SING N N 7   
A1IWN O11 C21 SING N N 8   
A1IWN C31 C30 SING N N 9   
A1IWN C20 C19 SING N N 10  
A1IWN C20 C21 SING N N 11  
A1IWN C30 N7  SING N N 12  
A1IWN O7  P1  DOUB N N 13  
A1IWN C19 O9  SING N N 14  
A1IWN C19 N2  SING N N 15  
A1IWN O3  P   DOUB N N 16  
A1IWN O14 C29 DOUB N N 17  
A1IWN C21 C18 SING N N 18  
A1IWN C17 C18 SING N N 19  
A1IWN C17 O8  SING N N 20  
A1IWN O9  C18 SING N N 21  
A1IWN N6  C25 DOUB Y N 22  
A1IWN N6  C26 SING Y N 23  
A1IWN N7  C29 SING N N 24  
A1IWN P1  O5  SING N N 25  
A1IWN P1  O8  SING N N 26  
A1IWN P1  O6  SING N N 27  
A1IWN C29 N   SING N N 28  
A1IWN C25 N5  SING Y N 29  
A1IWN O5  P   SING N N 30  
A1IWN N2  C26 SING Y N 31  
A1IWN N2  C22 SING Y N 32  
A1IWN C16 O2  SING N N 33  
A1IWN C16 C15 SING N N 34  
A1IWN P   O2  SING N N 35  
A1IWN P   O4  SING N N 36  
A1IWN C26 C23 DOUB Y N 37  
A1IWN C27 C28 SING N N 38  
A1IWN C27 O12 SING N N 39  
A1IWN C27 C15 SING N N 40  
A1IWN C28 O13 SING N N 41  
A1IWN C28 C14 SING N N 42  
A1IWN C15 O1  SING N N 43  
A1IWN N5  C24 DOUB Y N 44  
A1IWN N   C1  SING N N 45  
A1IWN N   C   SING N N 46  
A1IWN C22 N3  DOUB Y N 47  
A1IWN C1  C9  SING N N 48  
A1IWN C1  C2  SING N N 49  
A1IWN C23 C24 SING Y N 50  
A1IWN C23 N3  SING Y N 51  
A1IWN C10 C9  DOUB Y N 52  
A1IWN C10 C11 SING Y N 53  
A1IWN C9  C13 SING Y N 54  
A1IWN C11 N1  DOUB Y N 55  
A1IWN C13 C12 DOUB Y N 56  
A1IWN N1  C12 SING Y N 57  
A1IWN N1  C14 SING N N 58  
A1IWN C24 N4  SING N N 59  
A1IWN C14 O1  SING N N 60  
A1IWN O   C2  SING N N 61  
A1IWN O   C3  SING N N 62  
A1IWN C3  C8  DOUB Y N 63  
A1IWN C3  C4  SING Y N 64  
A1IWN C8  C7  SING Y N 65  
A1IWN C4  C5  DOUB Y N 66  
A1IWN C7  C6  DOUB Y N 67  
A1IWN C5  C6  SING Y N 68  
A1IWN C7  H1  SING N N 69  
A1IWN C8  H2  SING N N 70  
A1IWN C1  H3  SING N N 71  
A1IWN C5  H4  SING N N 72  
A1IWN C6  H5  SING N N 73  
A1IWN C4  H6  SING N N 74  
A1IWN O4  H7  SING N N 75  
A1IWN C2  H8  SING N N 76  
A1IWN C2  H9  SING N N 77  
A1IWN N4  H10 SING N N 78  
A1IWN N4  H11 SING N N 79  
A1IWN C32 H12 SING N N 80  
A1IWN C32 H13 SING N N 81  
A1IWN C31 H14 SING N N 82  
A1IWN C31 H15 SING N N 83  
A1IWN C30 H16 SING N N 84  
A1IWN N7  H17 SING N N 85  
A1IWN C   H18 SING N N 86  
A1IWN C   H19 SING N N 87  
A1IWN C   H20 SING N N 88  
A1IWN C13 H21 SING N N 89  
A1IWN C12 H22 SING N N 90  
A1IWN C11 H23 SING N N 91  
A1IWN C10 H24 SING N N 92  
A1IWN C14 H25 SING N N 93  
A1IWN C28 H26 SING N N 94  
A1IWN O13 H27 SING N N 95  
A1IWN C27 H28 SING N N 96  
A1IWN O12 H29 SING N N 97  
A1IWN C15 H30 SING N N 98  
A1IWN C16 H31 SING N N 99  
A1IWN C16 H32 SING N N 100 
A1IWN O6  H33 SING N N 101 
A1IWN C17 H34 SING N N 102 
A1IWN C17 H35 SING N N 103 
A1IWN C18 H36 SING N N 104 
A1IWN C21 H37 SING N N 105 
A1IWN O11 H38 SING N N 106 
A1IWN C20 H39 SING N N 107 
A1IWN O10 H40 SING N N 108 
A1IWN C19 H41 SING N N 109 
A1IWN C22 H42 SING N N 110 
A1IWN C25 H43 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 
A1IWN InChI            InChI                1.06  "InChI=1S/C34H42F2N8O16P2/c1-42(33(49)41-23-14-54-15-34(23,35)36)20(11-55-19-5-3-2-4-6-19)18-7-9-43(10-8-18)31-27(47)25(45)21(58-31)12-56-61(50,51)60-62(52,53)57-13-22-26(46)28(48)32(59-22)44-17-40-24-29(37)38-16-39-30(24)44/h2-10,16-17,20-23,25-28,31-32,45-48H,11-15H2,1H3,(H4-,37,38,39,41,49,50,51,52,53)/p+1/t20-,21+,22-,23+,25+,26+,27+,28+,31+,32+/m0/s1" 
A1IWN InChIKey         InChI                1.06  WLDJLBRHPKDSEI-ZTRLWEDXSA-O                                                                                                                                                                                                                                                                                                                                            
A1IWN SMILES_CANONICAL CACTVS               3.385 "CN([C@@H](COc1ccccc1)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)C(=O)N[C@@H]7COCC7(F)F"                                                                                                                                                                                                     
A1IWN SMILES           CACTVS               3.385 "CN([CH](COc1ccccc1)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)C(=O)N[CH]7COCC7(F)F"                                                                                                                                                                                                                     
A1IWN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN([C@@H](COc1ccccc1)c2cc[n+](cc2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OCC4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)C(=O)N[C@@H]7COCC7(F)F"                                                                                                                                                                                                            
A1IWN SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C(COc1ccccc1)c2cc[n+](cc2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)C(=O)NC7COCC7(F)F"                                                                                                                                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IWN 
_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        "[[(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~{R})-1-[[(3~{R})-4,4-bis(fluoranyl)oxolan-3-yl]carbamoyl-methyl-amino]-2-phenoxy-ethyl]pyridin-1-ium-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl 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 
A1IWN "Create component" 2024-12-18 PDBE 
A1IWN "Modify charge"    2024-12-19 PDBE 
A1IWN "Initial release"  2025-12-24 RCSB 
# 
