data_TDT
# 
_chem_comp.id                                    TDT 
_chem_comp.name                                  "1-AZEPAN-1-YL-2-PHENYL-2-(4-THIOXO-1,4-DIHYDRO-PYRAZOLO[3,4-D]PYRIMIDIN-5-YL)ETHANONE ADDUCT" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C40 H44 N12 O15 P2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -4 
_chem_comp.pdbx_initial_date                     2004-08-09 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        1026.861 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TDT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1U7T 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
TDT PN   PN   P 0  1 N N N 57.422 39.435 25.068 0.262   -4.532 -0.058 PN   TDT 1   
TDT O1N  O1N  O 0  1 N N N 57.806 38.514 23.885 0.486   -4.412 1.466  O1N  TDT 2   
TDT O2N  O2N  O -1 1 N N N 56.360 38.756 25.925 -0.200  -5.966 -0.399 O2N  TDT 3   
TDT O3P  O3P  O 0  1 N N N 56.913 40.769 24.463 -0.866  -3.480 -0.519 O3P  TDT 4   
TDT O5M  O5M  O 0  1 N N N 58.744 39.749 25.910 1.639   -4.214 -0.829 O5M  TDT 5   
TDT C5M  C5M  C 0  1 N N N 59.075 39.020 27.127 2.626   -5.099 -0.294 C5M  TDT 6   
TDT C4M  C4M  C 0  1 N N R 60.636 38.980 27.309 3.966   -4.847 -0.988 C4M  TDT 7   
TDT O4M  O4M  O 0  1 N N N 61.167 38.014 26.391 4.467   -3.534 -0.655 O4M  TDT 8   
TDT C3M  C3M  C 0  1 N N S 61.315 40.324 26.955 5.040   -5.825 -0.460 C3M  TDT 9   
TDT O3M  O3M  O 0  1 N N N 62.389 40.543 27.900 5.193   -6.930 -1.352 O3M  TDT 10  
TDT C2M  C2M  C 0  1 N N R 61.878 40.076 25.532 6.333   -4.977 -0.419 C2M  TDT 11  
TDT O2M  O2M  O 0  1 N N N 62.962 41.002 25.316 7.325   -5.535 -1.283 O2M  TDT 12  
TDT C1M  C1M  C 0  1 N N R 62.259 38.591 25.613 5.885   -3.588 -0.924 C1M  TDT 13  
TDT N1N  N1N  N 0  1 N N N 62.462 37.840 24.339 6.583   -2.529 -0.192 N1N  TDT 14  
TDT C6N  C6N  C 0  1 N N N 63.798 37.319 24.034 6.388   -2.386 1.175  C6N  TDT 15  
TDT C5N  C5N  C 0  1 N N N 64.040 36.661 22.882 6.708   -1.269 1.791  C5N  TDT 16  
TDT C4N  C4N  C 0  1 N N S 62.985 36.644 21.748 7.297   -0.101 1.056  C4N  TDT 17  
TDT C3N  C3N  C 0  1 N N N 61.541 36.889 22.299 7.796   -0.514 -0.299 C3N  TDT 18  
TDT C2N  C2N  C 0  1 N N N 61.342 37.606 23.421 7.427   -1.682 -0.855 C2N  TDT 19  
TDT C7N  C7N  C 0  1 N N N 60.403 36.620 21.333 8.678   0.340  -1.002 C7N  TDT 20  
TDT O7N  O7N  O 0  1 N N N 60.607 36.003 20.279 9.094   0.015  -2.100 O7N  TDT 21  
TDT N7N  N7N  N 0  1 N N N 59.213 37.076 21.680 9.057   1.513  -0.458 N7N  TDT 22  
TDT PA   PA   P 0  1 N N N 55.631 41.515 24.912 -2.004  -3.489 0.620  PA   TDT 23  
TDT O1A  O1A  O 0  1 N N N 55.631 42.919 24.316 -2.849  -4.776 0.494  O1A  TDT 24  
TDT O2A  O2A  O -1 1 N N N 54.364 40.750 24.508 -1.338  -3.445 2.013  O2A  TDT 25  
TDT O5B  O5B  O 0  1 N N N 55.637 41.666 26.507 -2.954  -2.202 0.439  O5B  TDT 26  
TDT C5B  C5B  C 0  1 N N N 56.576 42.588 27.145 -3.864  -2.202 1.541  C5B  TDT 27  
TDT C4B  C4B  C 0  1 N N R 55.898 43.240 28.393 -4.801  -0.998 1.429  C4B  TDT 28  
TDT O4B  O4B  O 0  1 N N N 56.880 44.008 29.138 -5.655  -1.148 0.282  O4B  TDT 29  
TDT C3B  C3B  C 0  1 N N S 54.724 44.179 27.988 -5.708  -0.922 2.672  C3B  TDT 30  
TDT O3B  O3B  O -1 1 N N N 53.525 43.815 28.694 -5.511  0.310  3.369  O3B  TDT 31  
TDT C2B  C2B  C 0  1 N N R 55.237 45.558 28.426 -7.146  -0.995 2.095  C2B  TDT 32  
TDT O2B  O2B  O -1 1 N N N 54.192 46.481 28.755 -8.014  -0.086 2.774  O2B  TDT 33  
TDT C1B  C1B  C 0  1 N N R 56.225 45.221 29.568 -6.927  -0.558 0.624  C1B  TDT 34  
TDT N9A  N9A  N 0  1 Y N N 57.210 46.336 29.738 -7.989  -1.085 -0.238 N9A  TDT 35  
TDT C4A  C4A  C 0  1 Y N N 57.558 46.962 30.940 -9.184  -0.473 -0.520 C4A  TDT 36  
TDT N3A  N3A  N 0  1 Y N N 57.133 46.764 32.324 -9.753  0.678  -0.178 N3A  TDT 37  
TDT C2A  C2A  C 0  1 Y N N 57.705 47.570 33.190 -10.947 0.997  -0.631 C2A  TDT 38  
TDT N1A  N1A  N 0  1 Y N N 58.594 48.507 32.971 -11.632 0.209  -1.439 N1A  TDT 39  
TDT C6A  C6A  C 0  1 Y N N 59.043 48.762 31.754 -11.142 -0.959 -1.840 C6A  TDT 40  
TDT C5A  C5A  C 0  1 Y N N 58.541 47.990 30.639 -9.870  -1.344 -1.383 C5A  TDT 41  
TDT N7A  N7A  N 0  1 Y N N 58.836 48.041 29.278 -9.077  -2.426 -1.573 N7A  TDT 42  
TDT C8A  C8A  C 0  1 Y N N 58.005 47.040 28.846 -7.972  -2.275 -0.901 C8A  TDT 43  
TDT N6A  N6A  N 0  1 N N N 59.761 49.860 31.547 -11.868 -1.778 -2.687 N6A  TDT 44  
TDT C    C    C 0  1 N N S 63.468 42.004 16.293 1.366   4.175  0.076  C    TDT 45  
TDT C1   C1   C 0  1 N N N 64.908 42.400 15.731 1.308   4.915  -1.235 C1   TDT 46  
TDT N    N    N 0  1 N N N 65.122 42.614 14.374 0.162   4.943  -1.944 N    TDT 47  
TDT O    O    O 0  1 N N N 65.816 42.505 16.583 2.294   5.486  -1.653 O    TDT 48  
TDT C2   C2   C 0  1 N N N 63.981 42.485 13.406 0.175   5.541  -3.260 C2   TDT 49  
TDT C3   C3   C 0  1 N N N 63.916 41.176 12.560 -0.132  7.055  -3.146 C3   TDT 50  
TDT C4   C4   C 0  1 N N N 66.506 42.952 13.906 -1.053  4.357  -1.346 C4   TDT 51  
TDT C5   C5   C 0  1 N N N 67.250 41.676 13.422 -2.298  5.235  -1.593 C5   TDT 52  
TDT C6   C6   C 0  1 N N N 66.495 40.887 12.339 -1.947  6.694  -1.438 C6   TDT 53  
TDT C7   C7   C 0  1 N N N 65.145 40.259 12.747 -1.545  7.264  -2.795 C7   TDT 54  
TDT C8   C8   C 0  1 Y N N 62.498 43.226 16.479 0.980   5.107  1.196  C8   TDT 55  
TDT C9   C9   C 0  1 Y N N 61.135 42.962 16.665 1.543   6.367  1.272  C9   TDT 56  
TDT C10  C10  C 0  1 Y N N 60.228 44.006 16.841 1.189   7.221  2.299  C10  TDT 57  
TDT C11  C11  C 0  1 Y N N 60.671 45.323 16.828 0.272   6.816  3.250  C11  TDT 58  
TDT C12  C12  C 0  1 Y N N 62.026 45.594 16.657 -0.292  5.556  3.174  C12  TDT 59  
TDT C13  C13  C 0  1 Y N N 62.930 44.554 16.461 0.059   4.703  2.144  C13  TDT 60  
TDT C15  C15  C 0  1 Y N N 63.762 41.769 18.722 3.741   4.573  0.458  C15  TDT 61  
TDT N1   N1   N 0  1 Y N N 63.815 41.274 19.918 4.978   4.241  0.659  N1   TDT 62  
TDT C16  C16  C 0  1 Y N N 63.550 39.860 20.066 5.361   2.936  0.728  C16  TDT 63  
TDT C17  C17  C 0  1 Y N N 63.243 39.052 18.946 4.328   1.899  0.567  C17  TDT 64  
TDT C18  C18  C 0  1 Y N N 63.219 39.705 17.545 2.949   2.347  0.342  C18  TDT 65  
TDT N2   N2   N 0  1 Y N N 63.493 41.175 17.586 2.727   3.681  0.299  N2   TDT 66  
TDT S    S    S 0  1 N N N 62.871 38.731 16.107 1.671   1.225  0.143  S    TDT 67  
TDT C19  C19  C 0  1 Y N N 63.019 37.761 19.346 4.963   0.688  0.676  C19  TDT 68  
TDT N3   N3   N 0  1 Y N N 63.217 37.741 20.731 6.268   0.928  0.885  N3   TDT 69  
TDT N4   N4   N 0  1 Y N N 63.516 39.014 21.153 6.496   2.308  0.921  N4   TDT 70  
TDT H5M1 1H5M H 0  0 N N N 58.623 38.001 27.143 2.318   -6.131 -0.461 H5M1 TDT 71  
TDT H5M2 2H5M H 0  0 N N N 58.558 39.438 28.022 2.732   -4.920 0.776  H5M2 TDT 72  
TDT H4M  H4M  H 0  1 N N N 60.836 38.740 28.379 3.859   -4.950 -2.068 H4M  TDT 73  
TDT H3M  H3M  H 0  1 N N N 60.641 41.212 26.992 4.779   -6.175 0.539  H3M  TDT 74  
TDT H1   H1   H 0  1 N N N 62.806 41.368 27.683 5.872   -7.504 -0.972 H1   TDT 75  
TDT H2M  H2M  H 0  1 N N N 61.203 40.251 24.662 6.712   -4.907 0.601  H2M  TDT 76  
TDT H2   H2   H 0  1 N N N 63.307 40.850 24.444 7.518   -6.423 -0.950 H2   TDT 77  
TDT H1M  H1M  H 0  1 N N N 63.279 38.509 26.056 6.071   -3.495 -1.994 H1M  TDT 78  
TDT H6N  H6N  H 0  1 N N N 64.666 37.428 24.706 5.966   -3.203 1.741  H6N  TDT 79  
TDT H5N  H5N  H 0  1 N N N 65.029 36.172 22.868 6.547   -1.192 2.856  H5N  TDT 80  
TDT H4N  H4N  H 0  1 N N N 63.085 35.636 21.282 8.121   0.310  1.639  H4N  TDT 81  
TDT H2N  H2N  H 0  1 N N N 60.317 37.981 23.580 7.799   -1.952 -1.832 H2N  TDT 82  
TDT H7N1 1H7N H 0  0 N N N 58.448 36.895 21.030 9.661   2.099  -0.940 H7N1 TDT 83  
TDT H7N2 2H7N H 0  0 N N N 59.045 37.584 22.548 8.722   1.774  0.414  H7N2 TDT 84  
TDT H5B1 1H5B H 0  0 N N N 56.969 43.350 26.432 -4.450  -3.121 1.528  H5B1 TDT 85  
TDT H5B2 2H5B H 0  0 N N N 57.543 42.095 27.400 -3.304  -2.141 2.474  H5B2 TDT 86  
TDT H4B  H4B  H 0  1 N N N 55.488 42.416 29.022 -4.218  -0.081 1.339  H4B  TDT 87  
TDT H3B  H3B  H 0  1 N N N 54.458 44.135 26.906 -5.519  -1.767 3.334  H3B  TDT 88  
TDT H2B  H2B  H 0  1 N N N 55.745 46.122 27.610 -7.535  -2.012 2.144  H2B  TDT 89  
TDT H1B  H1B  H 0  1 N N N 55.720 45.090 30.553 -6.879  0.529  0.550  H1B  TDT 90  
TDT H2A  H2A  H 0  1 N N N 57.398 47.443 34.242 -11.382 1.939  -0.331 H2A  TDT 91  
TDT H8A  H8A  H 0  1 N N N 57.976 46.799 27.770 -7.161  -2.989 -0.874 H8A  TDT 92  
TDT H6A1 1H6A H 0  0 N N N 60.549 49.863 32.194 -11.500 -2.629 -2.972 H6A1 TDT 93  
TDT H6A2 2H6A H 0  0 N N N 60.107 50.057 30.608 -12.745 -1.502 -2.996 H6A2 TDT 94  
TDT H    H    H 0  1 N N N 63.066 41.355 15.481 0.674   3.333  0.049  H    TDT 95  
TDT H21  1H2  H 0  1 N N N 63.968 43.369 12.726 1.158   5.403  -3.711 H21  TDT 96  
TDT H22  2H2  H 0  1 N N N 63.016 42.627 13.947 -0.580  5.063  -3.883 H22  TDT 97  
TDT H31  1H3  H 0  1 N N N 63.760 41.411 11.481 0.500   7.494  -2.375 H31  TDT 98  
TDT H32  2H3  H 0  1 N N N 62.973 40.619 12.767 0.078   7.538  -4.100 H32  TDT 99  
TDT H41  1H4  H 0  1 N N N 67.085 43.496 14.688 -1.225  3.370  -1.776 H41  TDT 100 
TDT H42  2H4  H 0  1 N N N 66.495 43.746 13.123 -0.902  4.252  -0.272 H42  TDT 101 
TDT H51  1H5  H 0  1 N N N 67.499 41.016 14.286 -3.074  4.972  -0.874 H51  TDT 102 
TDT H52  2H5  H 0  1 N N N 68.279 41.930 13.076 -2.668  5.057  -2.602 H52  TDT 103 
TDT H61  1H6  H 0  1 N N N 67.162 40.098 11.920 -1.115  6.796  -0.741 H61  TDT 104 
TDT H62  2H6  H 0  1 N N N 66.350 41.532 11.441 -2.811  7.238  -1.057 H62  TDT 105 
TDT H71  1H7  H 0  1 N N N 64.991 39.294 12.210 -1.747  8.335  -2.794 H71  TDT 106 
TDT H72  2H7  H 0  1 N N N 65.194 39.890 13.798 -2.165  6.800  -3.563 H72  TDT 107 
TDT H9   H9   H 0  1 N N N 60.772 41.921 16.673 2.260   6.684  0.529  H9   TDT 108 
TDT H10  H10  H 0  1 N N N 59.157 43.789 16.991 1.629   8.206  2.359  H10  TDT 109 
TDT H11  H11  H 0  1 N N N 59.951 46.149 16.953 -0.004  7.483  4.053  H11  TDT 110 
TDT H12  H12  H 0  1 N N N 62.385 46.637 16.677 -1.009  5.239  3.917  H12  TDT 111 
TDT H13  H13  H 0  1 N N N 63.995 44.784 16.290 -0.382  3.719  2.085  H13  TDT 112 
TDT H15  H15  H 0  1 N N N 63.976 42.849 18.663 3.501   5.625  0.413  H15  TDT 113 
TDT H19  H19  H 0  1 N N N 62.739 36.918 18.693 4.498   -0.284 0.606  H19  TDT 114 
# 
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 
TDT PN  O1N  DOUB N N 1   
TDT PN  O2N  SING N N 2   
TDT PN  O3P  SING N N 3   
TDT PN  O5M  SING N N 4   
TDT O3P PA   SING N N 5   
TDT O5M C5M  SING N N 6   
TDT C5M C4M  SING N N 7   
TDT C5M H5M1 SING N N 8   
TDT C5M H5M2 SING N N 9   
TDT C4M O4M  SING N N 10  
TDT C4M C3M  SING N N 11  
TDT C4M H4M  SING N N 12  
TDT O4M C1M  SING N N 13  
TDT C3M O3M  SING N N 14  
TDT C3M C2M  SING N N 15  
TDT C3M H3M  SING N N 16  
TDT O3M H1   SING N N 17  
TDT C2M O2M  SING N N 18  
TDT C2M C1M  SING N N 19  
TDT C2M H2M  SING N N 20  
TDT O2M H2   SING N N 21  
TDT C1M N1N  SING N N 22  
TDT C1M H1M  SING N N 23  
TDT N1N C6N  SING N N 24  
TDT N1N C2N  SING N N 25  
TDT C6N C5N  DOUB N N 26  
TDT C6N H6N  SING N N 27  
TDT C5N C4N  SING N N 28  
TDT C5N H5N  SING N N 29  
TDT C4N C3N  SING N N 30  
TDT C4N N3   SING N N 31  
TDT C4N H4N  SING N N 32  
TDT C3N C2N  DOUB N N 33  
TDT C3N C7N  SING N N 34  
TDT C2N H2N  SING N N 35  
TDT C7N O7N  DOUB N N 36  
TDT C7N N7N  SING N N 37  
TDT N7N H7N1 SING N N 38  
TDT N7N H7N2 SING N N 39  
TDT PA  O1A  DOUB N N 40  
TDT PA  O2A  SING N N 41  
TDT PA  O5B  SING N N 42  
TDT O5B C5B  SING N N 43  
TDT C5B C4B  SING N N 44  
TDT C5B H5B1 SING N N 45  
TDT C5B H5B2 SING N N 46  
TDT C4B O4B  SING N N 47  
TDT C4B C3B  SING N N 48  
TDT C4B H4B  SING N N 49  
TDT O4B C1B  SING N N 50  
TDT C3B O3B  SING N N 51  
TDT C3B C2B  SING N N 52  
TDT C3B H3B  SING N N 53  
TDT C2B O2B  SING N N 54  
TDT C2B C1B  SING N N 55  
TDT C2B H2B  SING N N 56  
TDT C1B N9A  SING N N 57  
TDT C1B H1B  SING N N 58  
TDT N9A C4A  SING Y N 59  
TDT N9A C8A  SING Y N 60  
TDT C4A N3A  DOUB Y N 61  
TDT C4A C5A  SING Y N 62  
TDT N3A C2A  SING Y N 63  
TDT C2A N1A  DOUB Y N 64  
TDT C2A H2A  SING N N 65  
TDT N1A C6A  SING Y N 66  
TDT C6A C5A  DOUB Y N 67  
TDT C6A N6A  SING N N 68  
TDT C5A N7A  SING Y N 69  
TDT N7A C8A  DOUB Y N 70  
TDT C8A H8A  SING N N 71  
TDT N6A H6A1 SING N N 72  
TDT N6A H6A2 SING N N 73  
TDT C   C1   SING N N 74  
TDT C   C8   SING N N 75  
TDT C   N2   SING N N 76  
TDT C   H    SING N N 77  
TDT C1  N    SING N N 78  
TDT C1  O    DOUB N N 79  
TDT N   C2   SING N N 80  
TDT N   C4   SING N N 81  
TDT C2  C3   SING N N 82  
TDT C2  H21  SING N N 83  
TDT C2  H22  SING N N 84  
TDT C3  C7   SING N N 85  
TDT C3  H31  SING N N 86  
TDT C3  H32  SING N N 87  
TDT C4  C5   SING N N 88  
TDT C4  H41  SING N N 89  
TDT C4  H42  SING N N 90  
TDT C5  C6   SING N N 91  
TDT C5  H51  SING N N 92  
TDT C5  H52  SING N N 93  
TDT C6  C7   SING N N 94  
TDT C6  H61  SING N N 95  
TDT C6  H62  SING N N 96  
TDT C7  H71  SING N N 97  
TDT C7  H72  SING N N 98  
TDT C8  C9   DOUB Y N 99  
TDT C8  C13  SING Y N 100 
TDT C9  C10  SING Y N 101 
TDT C9  H9   SING N N 102 
TDT C10 C11  DOUB Y N 103 
TDT C10 H10  SING N N 104 
TDT C11 C12  SING Y N 105 
TDT C11 H11  SING N N 106 
TDT C12 C13  DOUB Y N 107 
TDT C12 H12  SING N N 108 
TDT C13 H13  SING N N 109 
TDT C15 N1   DOUB Y N 110 
TDT C15 N2   SING Y N 111 
TDT C15 H15  SING N N 112 
TDT N1  C16  SING Y N 113 
TDT C16 C17  SING Y N 114 
TDT C16 N4   DOUB Y N 115 
TDT C17 C18  SING Y N 116 
TDT C17 C19  DOUB Y N 117 
TDT C18 N2   SING Y N 118 
TDT C18 S    DOUB N N 119 
TDT C19 N3   SING Y N 120 
TDT C19 H19  SING N N 121 
TDT N3  N4   SING Y N 122 
# 
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 
TDT InChI            InChI                1.02b 
;InChI=1/C40H46N12O15P2S/c41-33-27-36(44-18-43-33)51(19-45-27)39-32(56)30(54)26(66-39)17-64-69(61,62)67-68(59,60)63-16-25-29(53)31(55)38(65-25)49-13-10-24(22(14-49)34(42)57)52-15-23-35(47-52)46-20-50(40(23)70)28(21-8-4-3-5-9-21)37(58)48-11-6-1-2-7-12-48/h3-5,8-10,13-15,18-20,24-26,28-32,38-39,53,55H,1-2,6-7,11-12,16-17H2,(H2,42,57)(H,59,60)(H,61,62)(H2,41,43,44)/q-2/p-2/t24-,25+,26+,28-,29+,30+,31+,32+,38+,39+/m0/s1/fC40H44N12O15P2S/h41-42H2/q-4
;
TDT InChIKey         InChI                1.02b XHBACRZQFHLVAV-KHRZXNSRDK 
TDT SMILES_CANONICAL CACTVS               3.341 NC(=O)C1=CN(C=C[C@@H]1n2cc3C(=S)N(C=Nc3n2)[C@H](C(=O)N4CCCCCC4)c5ccccc5)[C@@H]6O[C@H](CO[P]([O-])(=O)O[P]([O-])(=O)OC[C@H]7O[C@H]([C@H]([O-])[C@@H]7[O-])n8cnc9c(N)ncnc89)[C@@H](O)[C@H]6O 
TDT SMILES           CACTVS               3.341 NC(=O)C1=CN(C=C[CH]1n2cc3C(=S)N(C=Nc3n2)[CH](C(=O)N4CCCCCC4)c5ccccc5)[CH]6O[CH](CO[P]([O-])(=O)O[P]([O-])(=O)OC[CH]7O[CH]([CH]([O-])[CH]7[O-])n8cnc9c(N)ncnc89)[CH](O)[CH]6O 
TDT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)[C@@H](C(=O)N2CCCCCC2)N3C=Nc4c(cn(n4)[C@H]5C=CN(C=C5C(=O)N)[C@H]6[C@@H]([C@@H]([C@H](O6)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@@H]7[C@H]([C@H]([C@@H](O7)n8cnc9c8ncnc9N)[O-])[O-])O)O)C3=S 
TDT SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C(C(=O)N2CCCCCC2)N3C=Nc4c(cn(n4)C5C=CN(C=C5C(=O)N)C6C(C(C(O6)COP(=O)([O-])OP(=O)([O-])OCC7C(C(C(O7)n8cnc9c8ncnc9N)[O-])[O-])O)O)C3=S 
# 
_pdbx_chem_comp_identifier.comp_id           TDT 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.5.0 
_pdbx_chem_comp_identifier.identifier        
;[(2R,3S,4R,5R)-5-[(4S)-3-aminocarbonyl-4-[5-[(1S)-2-(azepan-1-yl)-2-oxo-1-phenyl-ethyl]-4-sulfanylidene-pyrazolo[3,4-d]pyrimidin-2-yl]-4H-pyridin-1-yl]-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dioxido-oxolan-2-yl]methoxy-oxido-phosphoryl] phosphate
;
# 
