data_A1IWL
# 
_chem_comp.id                                    A1IWL 
_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-[(5~{S})-5-[[(3~{R})-4,4-bis(fluoranyl)oxolan-3-yl]carbamoyl-methyl-amino]-2,3,4,5-tetrahydrooxepino[2,3-c]pyridin-8-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H41 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                        869.635 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IWL 
_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        9HQF 
_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 
A1IWL N1  N1  N 1 1 Y N N N N N 6.810  16.490 4.789  -3.498  -1.622 0.946  N1  A1IWL 1  
A1IWL C7  C1  C 0 1 Y N N N N N 5.941  17.437 5.184  -3.615  -1.758 -0.361 C7  A1IWL 2  
A1IWL C8  C2  C 0 1 Y N N N N N 4.609  17.144 5.317  -4.468  -0.942 -1.086 C8  A1IWL 3  
A1IWL N2  N2  N 0 1 Y N N N N N -0.192 12.675 6.330  8.752   2.024  0.559  N2  A1IWL 4  
A1IWL C9  C3  C 0 1 Y N N N N N 4.140  15.862 5.036  -5.191  0.023  -0.411 C9  A1IWL 5  
A1IWL O1  O1  O 0 1 N N N N N N 8.997  15.662 4.450  -1.401  -2.763 0.902  O1  A1IWL 6  
A1IWL C1  C4  C 0 1 N N S N N N 2.658  15.557 5.230  -6.157  0.927  -1.147 C1  A1IWL 7  
A1IWL O5  O2  O 0 1 N N N N N N 7.179  11.778 6.863  3.493   -2.939 -0.821 O5  A1IWL 8  
A1IWL C5  C5  C 0 1 Y N N N N N 5.073  14.906 4.627  -5.035  0.152  0.956  C5  A1IWL 9  
A1IWL C6  C6  C 0 1 Y N N N N N 6.412  15.240 4.500  -4.171  -0.708 1.619  C6  A1IWL 10 
A1IWL N3  N3  N 0 1 Y N N N N N -1.285 12.820 4.370  10.144  0.986  1.882  N3  A1IWL 11 
A1IWL C4  C7  C 0 1 N N N N N N 3.793  13.426 3.235  -5.251  2.465  1.382  C4  A1IWL 12 
A1IWL O4  O3  O 0 1 N N N N N N 9.016  10.653 5.606  3.196   -5.486 -0.238 O4  A1IWL 13 
A1IWL C3  C8  C 0 1 N N N N N N 2.360  13.533 3.691  -5.948  3.051  0.174  C3  A1IWL 14 
A1IWL O3  O4  O 0 1 N N N N N N 9.539  11.699 7.841  1.904   -4.409 -2.120 O3  A1IWL 15 
A1IWL C2  C9  C 0 1 N N N N N N 1.924  14.953 4.025  -5.599  2.352  -1.131 C2  A1IWL 16 
A1IWL N4  N4  N 0 1 N N N N N N -2.898 15.377 3.730  12.181  2.453  3.657  N4  A1IWL 17 
A1IWL N   N5  N 0 1 N N N N N N 1.989  16.774 5.697  -7.461  0.901  -0.479 N   A1IWL 18 
A1IWL C   C10 C 0 1 N N N N N N 1.327  17.632 4.720  -7.702  -0.037 0.620  C   A1IWL 19 
A1IWL O   O5  O 0 1 N N N N N N 4.723  13.602 4.327  -5.697  1.127  1.635  O   A1IWL 20 
A1IWL C10 C11 C 0 1 N N R N N N 8.264  16.843 4.608  -2.597  -2.518 1.673  C10 A1IWL 21 
A1IWL C11 C12 C 0 1 N N R N N N 9.800  15.427 5.622  -0.846  -3.985 1.437  C11 A1IWL 22 
A1IWL C12 C13 C 0 1 N N N N N N 9.107  14.440 6.526  0.100   -4.630 0.423  C12 A1IWL 23 
A1IWL C13 C14 C 0 1 N N N N N N 4.033  11.794 6.680  5.990   -0.245 -2.379 C13 A1IWL 24 
A1IWL C14 C15 C 0 1 N N R N N N 2.951  11.851 7.730  6.184   1.161  -1.806 C14 A1IWL 25 
A1IWL C15 C16 C 0 1 N N R N N N 0.656  12.125 7.383  7.688   2.249  -0.422 C15 A1IWL 26 
A1IWL C16 C17 C 0 1 N N R N N N 0.951  10.634 7.248  8.283   2.399  -1.846 C16 A1IWL 27 
A1IWL C17 C18 C 0 1 N N S N N N 2.256  10.525 8.036  7.089   1.987  -2.741 C17 A1IWL 28 
A1IWL C18 C19 C 0 1 Y N N N N N -0.519 12.084 5.139  9.185   0.816  1.018  C18 A1IWL 29 
A1IWL C19 C20 C 0 1 Y N N N N N -1.478 13.976 5.110  10.388  2.310  2.030  C19 A1IWL 30 
A1IWL C20 C21 C 0 1 Y N N N N N -2.205 15.157 4.855  11.283  3.069  2.803  C20 A1IWL 31 
A1IWL C21 C22 C 0 1 Y N N N N N -1.495 15.914 6.927  10.394  4.990  1.883  C21 A1IWL 32 
A1IWL C22 C23 C 0 1 Y N N N N N -0.805 13.907 6.320  9.500   2.992  1.181  C22 A1IWL 33 
A1IWL C23 C24 C 0 1 N N S N N N 10.061 16.806 6.217  -2.068  -4.896 1.689  C23 A1IWL 34 
A1IWL C24 C25 C 0 1 N N R N N N 8.827  17.622 5.805  -3.246  -3.909 1.848  C24 A1IWL 35 
A1IWL C25 C26 C 0 1 N N N N N N 1.925  16.991 7.043  -8.438  1.740  -0.876 C25 A1IWL 36 
A1IWL C26 C27 C 0 1 N N R N N N 1.268  18.469 8.847  -10.699 2.629  -0.692 C26 A1IWL 37 
A1IWL C27 C28 C 0 1 N N N N N N 0.080  19.334 9.244  -10.572 3.984  0.030  C27 A1IWL 38 
A1IWL C28 C29 C 0 1 N N N N N N 1.888  20.809 9.015  -12.345 2.896  1.047  C28 A1IWL 39 
A1IWL C29 C30 C 0 1 N N N N N N 2.454  19.380 9.123  -12.084 2.094  -0.253 C29 A1IWL 40 
A1IWL F   F1  F 0 1 N N N N N N 3.484  19.138 8.251  -12.028 0.721  0.010  F   A1IWL 41 
A1IWL F1  F2  F 0 1 N N N N N N 3.001  19.093 10.334 -13.057 2.376  -1.218 F1  A1IWL 42 
A1IWL N5  N6  N 0 1 Y N N N N N -2.190 16.123 5.802  11.247  4.393  2.695  N5  A1IWL 43 
A1IWL N6  N7  N 0 1 Y N N N N N -0.781 14.840 7.279  9.538   4.320  1.140  N6  A1IWL 44 
A1IWL N7  N8  N 0 1 N N N N N N 1.231  18.066 7.443  -9.637  1.717  -0.261 N7  A1IWL 45 
A1IWL O10 O6  O 0 1 N N N N N N -0.069 9.878  7.885  8.665   3.753  -2.098 O10 A1IWL 46 
A1IWL O11 O7  O 0 1 N N N N N N 1.978  10.417 9.427  6.396   3.143  -3.215 O11 A1IWL 47 
A1IWL O12 O8  O 0 1 N N N N N N 11.300 17.354 5.775  -1.888  -5.657 2.885  O12 A1IWL 48 
A1IWL O13 O9  O 0 1 N N N N N N 9.169  18.923 5.340  -3.829  -4.030 3.147  O13 A1IWL 49 
A1IWL O14 O10 O 0 1 N N N N N N 2.509  16.267 7.842  -8.237  2.519  -1.788 O14 A1IWL 50 
A1IWL O15 O11 O 0 1 N N N N N N 0.467  20.685 8.987  -11.794 4.198  0.756  O15 A1IWL 51 
A1IWL O2  O12 O 0 1 N N N N N N 9.017  13.175 5.834  1.242   -3.792 0.237  O2  A1IWL 52 
A1IWL O6  O13 O 0 1 N N N N N N 5.811  11.664 8.972  4.101   -2.580 -3.244 O6  A1IWL 53 
A1IWL O7  O14 O 0 1 N N N N N N 6.859  9.547  8.012  5.910   -3.457 -1.718 O7  A1IWL 54 
A1IWL O8  O15 O 0 1 N N N N N N 4.924  10.697 6.953  5.071   -0.970 -1.559 O8  A1IWL 55 
A1IWL O9  O16 O 0 1 N N N N N N 1.915  12.762 7.298  6.844   1.083  -0.532 O9  A1IWL 56 
A1IWL P   P1  P 0 1 N N N N N N 8.750  11.783 6.594  2.447   -4.162 -0.765 P   A1IWL 57 
A1IWL P1  P2  P 0 1 N N N N N N 6.220  10.905 7.784  4.632   -2.488 -1.865 P1  A1IWL 58 
A1IWL H11 H1  H 0 1 N N N N N N 6.295  18.435 5.398  -3.039  -2.514 -0.872 H11 A1IWL 59 
A1IWL H12 H2  H 0 1 N N N N N N 3.920  17.910 5.641  -4.566  -1.058 -2.155 H12 A1IWL 60 
A1IWL H   H3  H 0 1 N N N N N N 2.593  14.816 6.040  -6.266  0.585  -2.176 H   A1IWL 61 
A1IWL H10 H4  H 0 1 N N N N N N 7.129  14.502 4.172  -4.050  -0.630 2.690  H10 A1IWL 62 
A1IWL H9  H5  H 0 1 N N N N N N 3.951  12.432 2.791  -4.175  2.456  1.205  H9  A1IWL 63 
A1IWL H8  H6  H 0 1 N N N N N N 3.984  14.201 2.478  -5.464  3.084  2.253  H8  A1IWL 64 
A1IWL H17 H7  H 0 1 N N N N N N 9.666  10.062 5.967  3.578   -5.396 0.646  H17 A1IWL 65 
A1IWL H6  H8  H 0 1 N N N N N N 2.235  12.912 4.590  -7.025  2.986  0.327  H6  A1IWL 66 
A1IWL H7  H9  H 0 1 N N N N N N 1.712  13.151 2.889  -5.672  4.102  0.089  H7  A1IWL 67 
A1IWL H5  H10 H 0 1 N N N N N N 0.846  14.943 4.245  -4.515  2.314  -1.240 H5  A1IWL 68 
A1IWL H4  H11 H 0 1 N N N N N N 2.114  15.590 3.148  -6.024  2.913  -1.964 H4  A1IWL 69 
A1IWL H28 H12 H 0 1 N N N N N N -3.323 16.281 3.771  12.197  1.485  3.727  H28 A1IWL 70 
A1IWL H29 H13 H 0 1 N N N N N N -2.281 15.335 2.945  12.793  2.988  4.185  H29 A1IWL 71 
A1IWL H1  H14 H 0 1 N N N N N N 0.879  18.495 5.234  -7.518  0.463  1.571  H1  A1IWL 72 
A1IWL H3  H15 H 0 1 N N N N N N 2.064  17.985 3.984  -8.736  -0.381 0.584  H3  A1IWL 73 
A1IWL H2  H16 H 0 1 N N N N N N 0.539  17.062 4.206  -7.031  -0.891 0.523  H2  A1IWL 74 
A1IWL H13 H17 H 0 1 N N N N N N 8.363  17.472 3.711  -2.342  -2.093 2.644  H13 A1IWL 75 
A1IWL H14 H18 H 0 1 N N N N N N 10.766 14.998 5.318  -0.323  -3.786 2.372  H14 A1IWL 76 
A1IWL H15 H19 H 0 1 N N N N N N 9.685  14.316 7.454  0.420   -5.604 0.793  H15 A1IWL 77 
A1IWL H16 H20 H 0 1 N N N N N N 8.098  14.804 6.769  -0.418  -4.755 -0.528 H16 A1IWL 78 
A1IWL H19 H21 H 0 1 N N N N N N 4.601  12.736 6.690  5.594   -0.173 -3.392 H19 A1IWL 79 
A1IWL H20 H22 H 0 1 N N N N N N 3.574  11.653 5.690  6.947   -0.765 -2.398 H20 A1IWL 80 
A1IWL H21 H23 H 0 1 N N N N N N 3.395  12.227 8.664  5.217   1.652  -1.694 H21 A1IWL 81 
A1IWL H22 H24 H 0 1 N N N N N N 0.197  12.310 8.365  7.101   3.128  -0.156 H22 A1IWL 82 
A1IWL H23 H25 H 0 1 N N N N N N 1.098  10.351 6.195  9.127   1.725  -1.988 H23 A1IWL 83 
A1IWL H25 H26 H 0 1 N N N N N N 2.858  9.681  7.668  7.432   1.377  -3.577 H25 A1IWL 84 
A1IWL H27 H27 H 0 1 N N N N N N -0.176 11.099 4.858  8.790   -0.141 0.711  H27 A1IWL 85 
A1IWL H30 H28 H 0 1 N N N N N N -1.514 16.720 7.646  10.398  6.069  1.826  H30 A1IWL 86 
A1IWL H31 H29 H 0 1 N N N N N N 10.065 16.716 7.313  -2.234  -5.555 0.837  H31 A1IWL 87 
A1IWL H33 H30 H 0 1 N N N N N N 8.094  17.653 6.624  -3.995  -4.080 1.074  H33 A1IWL 88 
A1IWL H36 H31 H 0 1 N N N N N N 1.318  17.586 9.501  -10.669 2.768  -1.773 H36 A1IWL 89 
A1IWL H38 H32 H 0 1 N N N N N N -0.802 19.069 8.643  -9.730  3.958  0.722  H38 A1IWL 90 
A1IWL H37 H33 H 0 1 N N N N N N -0.150 19.200 10.311 -10.430 4.781  -0.700 H37 A1IWL 91 
A1IWL H40 H34 H 0 1 N N N N N N 2.245  21.290 8.092  -13.414 2.967  1.246  H40 A1IWL 92 
A1IWL H39 H35 H 0 1 N N N N N N 2.199  21.407 9.884  -11.829 2.438  1.891  H39 A1IWL 93 
A1IWL H35 H36 H 0 1 N N N N N N 0.691  18.589 6.784  -9.797  1.095  0.467  H35 A1IWL 94 
A1IWL H24 H37 H 0 1 N N N N N N 0.121  8.951  7.797  9.042   3.898  -2.977 H24 A1IWL 95 
A1IWL H26 H38 H 0 1 N N N N N N 2.794  10.350 9.909  6.937   3.729  -3.761 H26 A1IWL 96 
A1IWL H32 H39 H 0 1 N N N N N N 11.426 18.210 6.166  -2.626  -6.247 3.091  H32 A1IWL 97 
A1IWL H34 H40 H 0 1 N N N N N N 8.379  19.391 5.097  -4.199  -4.905 3.332  H34 A1IWL 98 
A1IWL H18 H41 H 0 1 N N N N N N 6.906  9.371  8.944  6.311   -3.447 -0.838 H18 A1IWL 99 
# 
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 
A1IWL C   N   SING N N 1   
A1IWL C1  N   SING N N 2   
A1IWL C1  C2  SING N N 3   
A1IWL C2  C3  SING N N 4   
A1IWL C3  C4  SING N N 5   
A1IWL C4  O   SING N N 6   
A1IWL O   C5  SING N N 7   
A1IWL C5  C6  DOUB Y N 8   
A1IWL C6  N1  SING Y N 9   
A1IWL N1  C7  DOUB Y N 10  
A1IWL C7  C8  SING Y N 11  
A1IWL C8  C9  DOUB Y N 12  
A1IWL C9  C1  SING N N 13  
A1IWL C5  C9  SING Y N 14  
A1IWL C10 N1  SING N N 15  
A1IWL C10 O1  SING N N 16  
A1IWL O1  C11 SING N N 17  
A1IWL C12 C11 SING N N 18  
A1IWL O2  C12 SING N N 19  
A1IWL P   O2  SING N N 20  
A1IWL O3  P   DOUB N N 21  
A1IWL O4  P   SING N N 22  
A1IWL O5  P   SING N N 23  
A1IWL P1  O5  SING N N 24  
A1IWL O6  P1  DOUB N N 25  
A1IWL O7  P1  SING N N 26  
A1IWL O8  P1  SING N N 27  
A1IWL C13 O8  SING N N 28  
A1IWL C14 C13 SING N N 29  
A1IWL C14 O9  SING N N 30  
A1IWL O9  C15 SING N N 31  
A1IWL C15 C16 SING N N 32  
A1IWL O10 C16 SING N N 33  
A1IWL C16 C17 SING N N 34  
A1IWL C17 C14 SING N N 35  
A1IWL O11 C17 SING N N 36  
A1IWL N2  C15 SING N N 37  
A1IWL N2  C18 SING Y N 38  
A1IWL C18 N3  DOUB Y N 39  
A1IWL N3  C19 SING Y N 40  
A1IWL C19 C20 DOUB Y N 41  
A1IWL N4  C20 SING N N 42  
A1IWL C20 N5  SING Y N 43  
A1IWL N5  C21 DOUB Y N 44  
A1IWL C21 N6  SING Y N 45  
A1IWL N6  C22 DOUB Y N 46  
A1IWL C22 N2  SING Y N 47  
A1IWL C19 C22 SING Y N 48  
A1IWL C11 C23 SING N N 49  
A1IWL O12 C23 SING N N 50  
A1IWL C23 C24 SING N N 51  
A1IWL C24 C10 SING N N 52  
A1IWL O13 C24 SING N N 53  
A1IWL N   C25 SING N N 54  
A1IWL O14 C25 DOUB N N 55  
A1IWL C25 N7  SING N N 56  
A1IWL N7  C26 SING N N 57  
A1IWL C26 C27 SING N N 58  
A1IWL C27 O15 SING N N 59  
A1IWL O15 C28 SING N N 60  
A1IWL C28 C29 SING N N 61  
A1IWL C26 C29 SING N N 62  
A1IWL F   C29 SING N N 63  
A1IWL C29 F1  SING N N 64  
A1IWL C7  H11 SING N N 65  
A1IWL C8  H12 SING N N 66  
A1IWL C1  H   SING N N 67  
A1IWL C6  H10 SING N N 68  
A1IWL C4  H9  SING N N 69  
A1IWL C4  H8  SING N N 70  
A1IWL O4  H17 SING N N 71  
A1IWL C3  H6  SING N N 72  
A1IWL C3  H7  SING N N 73  
A1IWL C2  H5  SING N N 74  
A1IWL C2  H4  SING N N 75  
A1IWL N4  H28 SING N N 76  
A1IWL N4  H29 SING N N 77  
A1IWL C   H1  SING N N 78  
A1IWL C   H3  SING N N 79  
A1IWL C   H2  SING N N 80  
A1IWL C10 H13 SING N N 81  
A1IWL C11 H14 SING N N 82  
A1IWL C12 H15 SING N N 83  
A1IWL C12 H16 SING N N 84  
A1IWL C13 H19 SING N N 85  
A1IWL C13 H20 SING N N 86  
A1IWL C14 H21 SING N N 87  
A1IWL C15 H22 SING N N 88  
A1IWL C16 H23 SING N N 89  
A1IWL C17 H25 SING N N 90  
A1IWL C18 H27 SING N N 91  
A1IWL C21 H30 SING N N 92  
A1IWL C23 H31 SING N N 93  
A1IWL C24 H33 SING N N 94  
A1IWL C26 H36 SING N N 95  
A1IWL C27 H38 SING N N 96  
A1IWL C27 H37 SING N N 97  
A1IWL C28 H40 SING N N 98  
A1IWL C28 H39 SING N N 99  
A1IWL N7  H35 SING N N 100 
A1IWL O10 H24 SING N N 101 
A1IWL O11 H26 SING N N 102 
A1IWL O12 H32 SING N N 103 
A1IWL O13 H34 SING N N 104 
A1IWL O7  H18 SING N N 105 
# 
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 
A1IWL InChI            InChI                1.06  "InChI=1S/C30H40F2N8O16P2/c1-38(29(45)37-19-10-50-11-30(19,31)32)15-3-2-6-51-16-7-39(5-4-14(15)16)27-23(43)21(41)17(54-27)8-52-57(46,47)56-58(48,49)53-9-18-22(42)24(44)28(55-18)40-13-36-20-25(33)34-12-35-26(20)40/h4-5,7,12-13,15,17-19,21-24,27-28,41-44H,2-3,6,8-11H2,1H3,(H4-,33,34,35,37,45,46,47,48,49)/p+1/t15-,17+,18+,19+,21+,22+,23+,24+,27+,28+/m0/s1" 
A1IWL InChIKey         InChI                1.06  QTVONEVUIRFLLQ-VZMMFNMKSA-O                                                                                                                                                                                                                                                                                                                                         
A1IWL SMILES_CANONICAL CACTVS               3.385 "CN([C@H]1CCCOc2c[n+](ccc12)[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"                                                                                                                                                                                                          
A1IWL SMILES           CACTVS               3.385 "CN([CH]1CCCOc2c[n+](ccc12)[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"                                                                                                                                                                                                                        
A1IWL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN([C@H]1CCCOc2c1cc[n+](c2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)C(=O)N[C@@H]7COCC7(F)F"                                                                                                                                                                                                           
A1IWL SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C1CCCOc2c1cc[n+](c2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)C(=O)NC7COCC7(F)F"                                                                                                                                                                                                                                                        
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_pdbx_chem_comp_identifier.comp_id           A1IWL 
_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-[(5~{S})-5-[[(3~{R})-4,4-bis(fluoranyl)oxolan-3-yl]carbamoyl-methyl-amino]-2,3,4,5-tetrahydrooxepino[2,3-c]pyridin-8-ium-8-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 
A1IWL "Create component" 2024-12-18 PDBE 
A1IWL "Initial release"  2025-12-24 RCSB 
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