data_X5T
# 
_chem_comp.id                                    X5T 
_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-[4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-2-oxidanylidene-quinolin-6-yl]pyrazol-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                               "C37 H49 N9 O16 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-01 
_chem_comp.pdbx_modified_date                    2023-07-21 
_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                        937.783 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     X5T 
_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        8P8C 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.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 
X5T C1  C1  C 0 1 N N N 2.545  25.800 20.685 12.887  -3.810 -4.309 C1  X5T 1   
X5T C2  C2  C 0 1 N N N 3.580  25.078 19.892 11.766  -2.885 -3.831 C2  X5T 2   
X5T C3  C3  C 0 1 N N N 3.665  23.433 18.089 10.601  -2.171 -1.862 C3  X5T 3   
X5T C4  C4  C 0 1 N N N 5.087  23.846 17.780 10.979  -1.774 -0.433 C4  X5T 4   
X5T C5  C5  C 0 1 N N N 5.788  22.787 16.935 9.880   -0.888 0.157  C5  X5T 5   
X5T C6  C6  C 0 1 N N N 5.022  22.498 15.659 8.558   -1.658 0.175  C6  X5T 6   
X5T O8  O1  O 0 1 N N N 13.274 22.617 14.892 -6.426  1.486  -3.689 O8  X5T 7   
X5T O9  O2  O 0 1 N N N 14.530 20.529 13.994 -4.146  0.457  -4.029 O9  X5T 8   
X5T O10 O3  O 0 1 N N N 12.076 20.912 13.569 -5.426  -0.228 -1.964 O10 X5T 9   
X5T C11 C7  C 0 1 N N N 4.933  22.193 11.271 7.949   -1.386 4.338  C11 X5T 10  
X5T C12 C8  C 0 1 N N N 5.790  21.129 9.223  6.844   -0.575 6.339  C12 X5T 11  
X5T C13 C9  C 0 1 Y N N 6.442  20.240 11.424 6.145   0.139  4.094  C13 X5T 12  
X5T C16 C10 C 0 1 Y N N 7.821  18.308 12.910 4.454   1.647  2.477  C16 X5T 13  
X5T C17 C11 C 0 1 Y N N 7.814  18.257 11.519 4.321   1.678  3.868  C17 X5T 14  
X5T C20 C12 C 0 1 Y N N 8.459  17.172 15.090 2.537   3.264  2.067  C20 X5T 15  
X5T C21 C13 C 0 1 Y N N 9.026  16.033 13.304 3.562   2.526  0.221  C21 X5T 16  
X5T C22 C14 C 0 1 N N R 9.305  15.556 16.796 0.833   4.759  0.997  C22 X5T 17  
X5T C23 C15 C 0 1 N N R 11.144 16.707 17.639 -1.108  5.344  -0.122 C23 X5T 18  
X5T C24 C16 C 0 1 N N N 11.680 17.481 16.454 -1.746  5.089  -1.489 C24 X5T 19  
X5T C26 C17 C 0 1 N N R 10.979 19.995 11.654 -6.176  -2.381 -1.161 C26 X5T 20  
X5T C27 C18 C 0 1 N N R 9.662  21.926 11.428 -7.919  -2.940 0.257  C27 X5T 21  
X5T C28 C19 C 0 1 N N R 11.104 22.309 11.079 -8.013  -3.961 -0.906 C28 X5T 22  
X5T P1  P1  P 0 1 N N N 13.290 21.124 14.556 -5.073  0.961  -2.991 P1  X5T 23  
X5T C25 C20 C 0 1 N N N 11.729 19.680 12.928 -5.958  -1.486 -2.383 C25 X5T 24  
X5T C29 C21 C 0 1 N N S 11.677 20.949 10.681 -6.647  -3.777 -1.611 C29 X5T 25  
X5T O13 O4  O 0 1 N N N 11.355 20.643 9.326  -5.724  -4.779 -1.182 O13 X5T 26  
X5T O12 O5  O 0 1 N N N 11.131 23.253 10.015 -8.154  -5.292 -0.405 O12 X5T 27  
X5T N4  N1  N 0 1 Y N N 9.048  22.800 12.422 -9.256  -2.528 0.691  N4  X5T 28  
X5T C34 C22 C 0 1 Y N N 8.106  23.783 12.231 -10.018 -3.133 1.659  C34 X5T 29  
X5T N8  N2  N 0 1 Y N N 7.534  24.157 11.080 -9.856  -4.180 2.462  N8  X5T 30  
X5T C33 C23 C 0 1 Y N N 6.671  25.165 11.272 -10.799 -4.523 3.313  C33 X5T 31  
X5T N7  N3  N 0 1 Y N N 6.316  25.759 12.418 -11.938 -3.861 3.416  N7  X5T 32  
X5T C32 C24 C 0 1 Y N N 6.909  25.350 13.567 -12.188 -2.801 2.655  C32 X5T 33  
X5T N6  N4  N 0 1 N N N 6.583  25.955 14.709 -13.384 -2.114 2.769  N6  X5T 34  
X5T C31 C25 C 0 1 Y N N 7.852  24.308 13.488 -11.211 -2.395 1.730  C31 X5T 35  
X5T N5  N5  N 0 1 Y N N 8.632  23.681 14.449 -11.118 -1.397 0.818  N5  X5T 36  
X5T C30 C26 C 0 1 Y N N 9.328  22.809 13.763 -9.969  -1.470 0.211  C30 X5T 37  
X5T O11 O6  O 0 1 N N N 9.720  20.625 11.980 -7.209  -1.828 -0.329 O11 X5T 38  
X5T O7  O7  O 0 1 N N N 12.894 20.311 15.863 -4.377  2.172  -2.191 O7  X5T 39  
X5T P   P2  P 0 1 N N N 11.601 20.118 16.766 -3.535  3.470  -2.637 P   X5T 40  
X5T O6  O8  O 0 1 N N N 12.044 20.052 18.201 -2.621  3.108  -3.743 O6  X5T 41  
X5T O5  O9  O 0 1 N N N 10.576 21.127 16.336 -4.546  4.621  -3.132 O5  X5T 42  
X5T O4  O10 O 0 1 N N N 11.003 18.753 16.352 -2.678  4.010  -1.386 O4  X5T 43  
X5T O3  O11 O 0 1 N N N 9.703  16.663 17.581 -0.283  4.227  0.251  O3  X5T 44  
X5T C35 C27 C 0 1 N N S 11.573 15.236 17.651 -0.196  6.584  -0.192 C35 X5T 45  
X5T O14 O12 O 0 1 N N N 11.824 14.787 18.978 -0.646  7.588  0.720  O14 X5T 46  
X5T C36 C28 C 0 1 N N R 10.426 14.496 16.912 1.197   6.055  0.228  C36 X5T 47  
X5T O15 O13 O 0 1 N N N 9.963  13.388 17.690 1.858   6.987  1.086  O15 X5T 48  
X5T N2  N6  N 0 1 Y N N 9.048  16.011 15.420 1.957   3.819  0.983  N2  X5T 49  
X5T N3  N7  N 0 1 Y N N 9.435  15.301 14.331 2.615   3.342  -0.157 N3  X5T 50  
X5T C19 C29 C 0 1 Y N N 8.460  17.249 13.719 3.546   2.457  1.627  C19 X5T 51  
X5T C18 C30 C 0 1 Y N N 7.149  19.221 10.782 5.157   0.933  4.668  C18 X5T 52  
X5T N1  N8  N 0 1 N N N 5.733  21.198 10.681 6.992   -0.616 4.882  N1  X5T 53  
X5T O2  O14 O 0 1 N N N 4.306  22.995 10.570 8.671   -2.040 5.071  O2  X5T 54  
X5T C10 C31 C 0 1 N N N 4.957  22.264 12.710 8.136   -1.464 2.951  C10 X5T 55  
X5T C15 C32 C 0 1 Y N N 7.116  19.321 13.551 5.435   0.860  1.889  C15 X5T 56  
X5T C14 C33 C 0 1 Y N N 6.433  20.299 12.828 6.284   0.102  2.695  C14 X5T 57  
X5T C9  C34 C 0 1 N N N 5.677  21.389 13.472 7.334   -0.744 2.107  C9  X5T 58  
X5T N   N9  N 0 1 N N N 5.717  21.478 14.877 7.506   -0.810 0.741  N   X5T 59  
X5T C7  C35 C 0 1 N N N 3.606  22.065 15.981 8.180   -2.055 -1.253 C7  X5T 60  
X5T C8  C36 C 0 1 N N N 2.890  23.114 16.827 9.279   -2.941 -1.844 C8  X5T 61  
X5T O1  O15 O 0 1 N N N 2.961  24.508 18.732 11.627  -2.999 -2.413 O1  X5T 62  
X5T O   O16 O 0 1 N N N 1.522  24.867 20.998 12.515  -5.170 -4.074 O   X5T 63  
X5T C   C37 C 0 1 N N N 1.821  24.090 22.154 13.499  -6.121 -4.487 C   X5T 64  
X5T H6  H1  H 0 1 N N N 2.989  26.196 21.610 13.052  -3.658 -5.376 H6  X5T 65  
X5T H5  H2  H 0 1 N N N 2.129  26.629 20.094 13.802  -3.584 -3.763 H5  X5T 66  
X5T H8  H3  H 0 1 N N N 4.024  24.279 20.504 12.009  -1.855 -4.091 H8  X5T 67  
X5T H7  H4  H 0 1 N N N 4.366  25.782 19.583 10.830  -3.170 -4.312 H7  X5T 68  
X5T H   H5  H 0 1 N N N 3.679  22.545 18.738 10.490  -1.274 -2.471 H   X5T 69  
X5T H9  H6  H 0 1 N N N 5.637  23.977 18.723 11.089  -2.671 0.176  H9  X5T 70  
X5T H10 H7  H 0 1 N N N 5.074  24.797 17.228 11.920  -1.225 -0.446 H10 X5T 71  
X5T H11 H8  H 0 1 N N N 5.870  21.859 17.520 10.149  -0.605 1.175  H11 X5T 72  
X5T H12 H9  H 0 1 N N N 6.794  23.146 16.674 9.770   0.009  -0.452 H12 X5T 73  
X5T H1  H10 H 0 1 N N N 4.972  23.426 15.070 8.668   -2.555 0.785  H1  X5T 74  
X5T H32 H11 H 0 1 N N N 14.119 22.998 14.683 -7.081  1.831  -3.067 H32 X5T 75  
X5T H19 H12 H 0 1 N N N 6.452  20.305 8.920  7.589   -1.225 6.798  H19 X5T 76  
X5T H20 H13 H 0 1 N N N 4.780  20.953 8.825  6.988   0.447  6.691  H20 X5T 77  
X5T H21 H14 H 0 1 N N N 6.180  22.078 8.826  5.846   -0.916 6.613  H21 X5T 78  
X5T H23 H15 H 0 1 N N N 8.332  17.458 11.010 3.556   2.293  4.319  H23 X5T 79  
X5T H25 H16 H 0 1 N N N 8.060  17.906 15.774 2.258   3.432  3.096  H25 X5T 80  
X5T H26 H17 H 0 1 N N N 9.117  15.730 12.271 4.240   1.995  -0.432 H26 X5T 81  
X5T H27 H18 H 0 1 N N N 8.382  15.121 17.207 0.537   4.989  2.020  H27 X5T 82  
X5T H28 H19 H 0 1 N N N 11.476 17.188 18.571 -1.885  5.497  0.627  H28 X5T 83  
X5T H29 H20 H 0 1 N N N 11.511 16.903 15.534 -2.266  5.988  -1.821 H29 X5T 84  
X5T H30 H21 H 0 1 N N N 12.759 17.651 16.587 -0.970  4.831  -2.210 H30 X5T 85  
X5T H35 H22 H 0 1 N N N 10.784 19.050 11.125 -5.249  -2.465 -0.594 H35 X5T 86  
X5T H36 H23 H 0 1 N N N 9.061  21.927 10.507 -7.357  -3.357 1.092  H36 X5T 87  
X5T H37 H24 H 0 1 N N N 11.620 22.690 11.973 -8.835  -3.711 -1.577 H37 X5T 88  
X5T H34 H25 H 0 1 N N N 11.091 19.082 13.595 -6.909  -1.328 -2.892 H34 X5T 89  
X5T H33 H26 H 0 1 N N N 12.643 19.115 12.690 -5.257  -1.968 -3.065 H33 X5T 90  
X5T H39 H27 H 0 1 N N N 12.764 20.933 10.852 -6.770  -3.808 -2.694 H39 X5T 91  
X5T H40 H28 H 0 1 N N N 11.719 19.796 9.097  -6.000  -5.683 -1.388 H40 X5T 92  
X5T H38 H29 H 0 1 N N N 10.766 24.078 10.313 -8.217  -5.967 -1.095 H38 X5T 93  
X5T H44 H30 H 0 1 N N N 6.198  25.550 10.381 -10.637 -5.379 3.952  H44 X5T 94  
X5T H43 H31 H 0 1 N N N 5.904  26.666 14.528 -14.050 -2.404 3.411  H43 X5T 95  
X5T H42 H32 H 0 1 N N N 6.201  25.284 15.344 -13.555 -1.342 2.208  H42 X5T 96  
X5T H41 H33 H 0 1 N N N 10.059 22.154 14.215 -9.632  -0.794 -0.561 H41 X5T 97  
X5T H31 H34 H 0 1 N N N 10.308 21.646 17.085 -5.176  4.908  -2.457 H31 X5T 98  
X5T H45 H35 H 0 1 N N N 12.487 15.138 17.046 -0.166  6.978  -1.208 H45 X5T 99  
X5T H46 H36 H 0 1 N N N 12.537 15.291 19.354 -0.108  8.391  0.717  H46 X5T 100 
X5T H47 H37 H 0 1 N N N 10.759 14.184 15.911 1.808   5.831  -0.646 H47 X5T 101 
X5T H48 H38 H 0 1 N N N 10.653 12.739 17.760 2.106   7.815  0.650  H48 X5T 102 
X5T H24 H39 H 0 1 N N N 7.177  19.185 9.703  5.047   0.965  5.742  H24 X5T 103 
X5T H18 H40 H 0 1 N N N 4.385  23.036 13.203 8.915   -2.094 2.548  H18 X5T 104 
X5T H22 H41 H 0 1 N N N 7.097  19.351 14.630 5.539   0.834  0.814  H22 X5T 105 
X5T H17 H42 H 0 1 N N N 5.373  20.601 15.212 6.931   -0.294 0.154  H17 X5T 106 
X5T H13 H43 H 0 1 N N N 3.052  21.922 15.042 7.238   -2.604 -1.240 H13 X5T 107 
X5T H14 H44 H 0 1 N N N 3.638  21.116 16.537 8.070   -1.158 -1.862 H14 X5T 108 
X5T H16 H45 H 0 1 N N N 2.777  24.034 16.235 9.009   -3.224 -2.861 H16 X5T 109 
X5T H15 H46 H 0 1 N N N 1.897  22.732 17.105 9.389   -3.838 -1.234 H15 X5T 110 
X5T H4  H47 H 0 1 N N N 0.997  23.388 22.348 13.677  -6.017 -5.557 H4  X5T 111 
X5T H3  H48 H 0 1 N N N 2.751  23.527 21.987 14.427  -5.942 -3.945 H3  X5T 112 
X5T H2  H49 H 0 1 N N N 1.946  24.756 23.021 13.142  -7.128 -4.274 H2  X5T 113 
# 
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 
X5T C12 N1  SING N N 1   
X5T O13 C29 SING N N 2   
X5T O12 C28 SING N N 3   
X5T O2  C11 DOUB N N 4   
X5T N1  C11 SING N N 5   
X5T N1  C13 SING N N 6   
X5T C29 C28 SING N N 7   
X5T C29 C26 SING N N 8   
X5T C18 C13 DOUB Y N 9   
X5T C18 C17 SING Y N 10  
X5T C28 C27 SING N N 11  
X5T N8  C33 DOUB Y N 12  
X5T N8  C34 SING Y N 13  
X5T C11 C10 SING N N 14  
X5T C33 N7  SING Y N 15  
X5T C13 C14 SING Y N 16  
X5T C27 O11 SING N N 17  
X5T C27 N4  SING N N 18  
X5T C17 C16 DOUB Y N 19  
X5T C26 O11 SING N N 20  
X5T C26 C25 SING N N 21  
X5T C34 N4  SING Y N 22  
X5T C34 C31 DOUB Y N 23  
X5T N7  C32 DOUB Y N 24  
X5T N4  C30 SING Y N 25  
X5T C10 C9  DOUB N N 26  
X5T C14 C9  SING N N 27  
X5T C14 C15 DOUB Y N 28  
X5T C16 C15 SING Y N 29  
X5T C16 C19 SING N N 30  
X5T C25 O10 SING N N 31  
X5T C21 C19 SING Y N 32  
X5T C21 N3  DOUB Y N 33  
X5T C9  N   SING N N 34  
X5T C31 C32 SING Y N 35  
X5T C31 N5  SING Y N 36  
X5T C32 N6  SING N N 37  
X5T O10 P1  SING N N 38  
X5T C19 C20 DOUB Y N 39  
X5T C30 N5  DOUB Y N 40  
X5T O9  P1  DOUB N N 41  
X5T N3  N2  SING Y N 42  
X5T P1  O8  SING N N 43  
X5T P1  O7  SING N N 44  
X5T N   C6  SING N N 45  
X5T C20 N2  SING Y N 46  
X5T N2  C22 SING N N 47  
X5T C6  C7  SING N N 48  
X5T C6  C5  SING N N 49  
X5T O7  P   SING N N 50  
X5T C7  C8  SING N N 51  
X5T O5  P   SING N N 52  
X5T O4  C24 SING N N 53  
X5T O4  P   SING N N 54  
X5T C24 C23 SING N N 55  
X5T P   O6  DOUB N N 56  
X5T C22 C36 SING N N 57  
X5T C22 O3  SING N N 58  
X5T C8  C3  SING N N 59  
X5T C36 C35 SING N N 60  
X5T C36 O15 SING N N 61  
X5T C5  C4  SING N N 62  
X5T O3  C23 SING N N 63  
X5T C23 C35 SING N N 64  
X5T C35 O14 SING N N 65  
X5T C4  C3  SING N N 66  
X5T C3  O1  SING N N 67  
X5T O1  C2  SING N N 68  
X5T C2  C1  SING N N 69  
X5T C1  O   SING N N 70  
X5T O   C   SING N N 71  
X5T C1  H6  SING N N 72  
X5T C1  H5  SING N N 73  
X5T C2  H8  SING N N 74  
X5T C2  H7  SING N N 75  
X5T C3  H   SING N N 76  
X5T C4  H9  SING N N 77  
X5T C4  H10 SING N N 78  
X5T C5  H11 SING N N 79  
X5T C5  H12 SING N N 80  
X5T C6  H1  SING N N 81  
X5T O8  H32 SING N N 82  
X5T C12 H19 SING N N 83  
X5T C12 H20 SING N N 84  
X5T C12 H21 SING N N 85  
X5T C17 H23 SING N N 86  
X5T C20 H25 SING N N 87  
X5T C21 H26 SING N N 88  
X5T C22 H27 SING N N 89  
X5T C23 H28 SING N N 90  
X5T C24 H29 SING N N 91  
X5T C24 H30 SING N N 92  
X5T C26 H35 SING N N 93  
X5T C27 H36 SING N N 94  
X5T C28 H37 SING N N 95  
X5T C25 H34 SING N N 96  
X5T C25 H33 SING N N 97  
X5T C29 H39 SING N N 98  
X5T O13 H40 SING N N 99  
X5T O12 H38 SING N N 100 
X5T C33 H44 SING N N 101 
X5T N6  H43 SING N N 102 
X5T N6  H42 SING N N 103 
X5T C30 H41 SING N N 104 
X5T O5  H31 SING N N 105 
X5T C35 H45 SING N N 106 
X5T O14 H46 SING N N 107 
X5T C36 H47 SING N N 108 
X5T O15 H48 SING N N 109 
X5T C18 H24 SING N N 110 
X5T C10 H18 SING N N 111 
X5T C15 H22 SING N N 112 
X5T N   H17 SING N N 113 
X5T C7  H13 SING N N 114 
X5T C7  H14 SING N N 115 
X5T C8  H16 SING N N 116 
X5T C8  H15 SING N N 117 
X5T C   H4  SING N N 118 
X5T C   H3  SING N N 119 
X5T C   H2  SING N N 120 
# 
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 
X5T InChI            InChI                1.06  "InChI=1S/C37H49N9O16P2/c1-44-25-8-3-19(11-23(25)24(12-28(44)47)43-21-4-6-22(7-5-21)57-10-9-56-2)20-13-42-46(14-20)37-33(51)31(49)27(61-37)16-59-64(54,55)62-63(52,53)58-15-26-30(48)32(50)36(60-26)45-18-41-29-34(38)39-17-40-35(29)45/h3,8,11-14,17-18,21-22,26-27,30-33,36-37,43,48-51H,4-7,9-10,15-16H2,1-2H3,(H,52,53)(H,54,55)(H2,38,39,40)/t21-,22-,26-,27-,30-,31-,32-,33-,36-,37-/m1/s1" 
X5T InChIKey         InChI                1.06  WTFSRMVUMGMJHZ-YDMLZLAJSA-N                                                                                                                                                                                                                                                                                                                                                                       
X5T SMILES_CANONICAL CACTVS               3.385 "COCCO[C@@H]1CC[C@H](CC1)NC2=CC(=O)N(C)c3ccc(cc23)c4cnn(c4)[C@@H]5O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)[C@@H](O)[C@H]5O"                                                                                                                                                                                                                                
X5T SMILES           CACTVS               3.385 "COCCO[CH]1CC[CH](CC1)NC2=CC(=O)N(C)c3ccc(cc23)c4cnn(c4)[CH]5O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]6O[CH]([CH](O)[CH]6O)n7cnc8c(N)ncnc78)[CH](O)[CH]5O"                                                                                                                                                                                                                                              
X5T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1c2ccc(cc2C(=CC1=O)NC3CCC(CC3)OCCOC)c4cnn(c4)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)n7cnc8c7ncnc8N)O)O)O)O"                                                                                                                                                                                                                                            
X5T SMILES           "OpenEye OEToolkits" 2.0.7 "CN1c2ccc(cc2C(=CC1=O)NC3CCC(CC3)OCCOC)c4cnn(c4)C5C(C(C(O5)COP(=O)(O)OP(=O)(O)OCC6C(C(C(O6)n7cnc8c7ncnc8N)O)O)O)O"                                                                                                                                                                                                                                                                                
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_pdbx_chem_comp_identifier.comp_id           X5T 
_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-[4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-2-oxidanylidene-quinolin-6-yl]pyrazol-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 
X5T "Create component" 2023-06-01 PDBE 
X5T "Initial release"  2023-07-26 RCSB 
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