data_THX
# 
_chem_comp.id                                    THX 
_chem_comp.name                                  
;PHOSPHONIC ACID 6-({6-[6-(6-CARBAMOYL-3,6,7,8-TETRAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBONYL)-3,6,7,8-TETRAHYDRO-3,6-DIAZA-AS-INDOCENE-2-CARBONYL]-3,6,7,8-TETRAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBONL}-AMINO)-HEXYL ESTER 5-(5-METHYL-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHYDRO-FURAN-2-YLMETHYL ESTER
;
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C50 H53 N10 O12 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         CDPI3 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        1016.989 
_chem_comp.one_letter_code                       N 
_chem_comp.three_letter_code                     THX 
_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        1AUL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
THX "C1'"  C1*  C 0 1 N N R -9.090  -10.136 1.539  0.040  0.264  -18.799 "C1'"  THX 1   
THX C10    C10  C 0 1 N N N -11.919 -12.352 6.891  1.307  1.186  -7.279  C10    THX 2   
THX C11    C11  C 0 1 N N N -10.378 -12.285 6.743  0.674  1.015  -5.897  C11    THX 3   
THX C12    C12  C 0 1 N N N -9.898  -10.804 6.802  1.759  1.111  -4.823  C12    THX 4   
THX C13    C13  C 0 1 N N N -7.663  -11.503 6.468  1.923  0.996  -2.394  C13    THX 5   
THX C14    C14  C 0 1 Y N N -6.344  -11.395 5.768  1.315  0.831  -1.066  C14    THX 6   
THX C15    C15  C 0 1 Y N N -5.883  -10.398 4.650  1.985  0.855  0.115   C15    THX 7   
THX C16    C16  C 0 1 Y N N -4.568  -10.886 4.522  1.039  0.664  1.151   C16    THX 8   
THX C17    C17  C 0 1 Y N N -4.235  -11.891 5.270  -0.218 0.516  0.537   C17    THX 9   
THX C18    C18  C 0 1 Y N N -2.903  -12.542 5.293  -1.343 0.306  1.329   C18    THX 10  
THX C19    C19  C 0 1 Y N N -1.976  -12.001 4.370  -1.224 0.245  2.695   C19    THX 11  
THX C2     C2   C 0 1 N N N -7.668  -11.403 -0.132 -0.783 -2.022 -18.846 C2     THX 12  
THX "C2'"  C2*  C 0 1 N N N -10.563 -9.585  1.705  -1.286 0.867  -19.298 "C2'"  THX 13  
THX C20    C20  C 0 1 Y N N -2.481  -10.820 3.557  0.023  0.391  3.320   C20    THX 14  
THX C21    C21  C 0 1 Y N N -3.750  -10.386 3.634  1.145  0.599  2.547   C21    THX 15  
THX C22    C22  C 0 1 N N N -4.280  -9.633  2.569  2.346  0.721  3.458   C22    THX 16  
THX C23    C23  C 0 1 N N N -2.974  -9.353  1.726  1.774  0.556  4.876   C23    THX 17  
THX C24    C24  C 0 1 N N N -0.650  -10.218 2.119  -0.557 0.170  5.677   C24    THX 18  
THX C25    C25  C 0 1 Y N N -0.014  -9.377  1.070  -0.108 0.155  7.077   C25    THX 19  
THX C26    C26  C 0 1 Y N N -0.611  -8.199  0.229  -0.910 -0.018 8.159   C26    THX 20  
THX C27    C27  C 0 1 Y N N 0.606   -7.932  -0.547 -0.092 0.028  9.315   C27    THX 21  
THX C28    C28  C 0 1 Y N N 1.627   -8.717  -0.279 1.227  0.246  8.875   C28    THX 22  
THX C29    C29  C 0 1 Y N N 2.971   -8.672  -0.918 2.251  0.342  9.812   C29    THX 23  
THX "C3'"  C3*  C 0 1 N N S -10.982 -10.263 2.984  -2.007 1.319  -18.005 "C3'"  THX 24  
THX C30    C30  C 0 1 Y N N 3.117   -7.661  -1.929 1.973  0.225  11.152  C30    THX 25  
THX C31    C31  C 0 1 Y N N 1.883   -6.802  -2.174 0.662  0.007  11.603  C31    THX 26  
THX C32    C32  C 0 1 Y N N 0.706   -6.979  -1.513 -0.360 -0.089 10.685  C32    THX 27  
THX C33    C33  C 0 1 N N N -0.415  -6.167  -1.905 -1.657 -0.320 11.427  C33    THX 28  
THX C34    C34  C 0 1 N N N 0.352   -5.002  -2.598 -1.255 -0.346 12.910  C34    THX 29  
THX C35    C35  C 0 1 N N N 2.576   -5.231  -3.906 0.965  -0.086 14.020  C35    THX 30  
THX C36    C36  C 0 1 Y N N 2.343   -4.094  -4.873 0.356  -0.251 15.348  C36    THX 31  
THX C37    C37  C 0 1 Y N N 1.083   -3.223  -5.108 1.026  -0.226 16.530  C37    THX 32  
THX C38    C38  C 0 1 Y N N 1.638   -2.391  -6.150 0.081  -0.418 17.566  C38    THX 33  
THX C39    C39  C 0 1 Y N N 2.872   -2.613  -6.471 -1.177 -0.566 16.952  C39    THX 34  
THX C4     C4   C 0 1 N N N -7.654  -10.925 -2.525 0.303  -3.728 -20.015 C4     THX 35  
THX "C4'"  C4*  C 0 1 N N R -10.049 -11.421 3.233  -0.832 1.432  -17.001 "C4'"  THX 36  
THX C40    C40  C 0 1 Y N N 3.650   -1.877  -7.512 -2.301 -0.775 17.744  C40    THX 37  
THX C41    C41  C 0 1 Y N N 2.917   -0.813  -8.161 -2.182 -0.836 19.110  C41    THX 38  
THX C42    C42  C 0 1 Y N N 1.480   -0.654  -7.702 -0.934 -0.690 19.735  C42    THX 39  
THX C43    C43  C 0 1 Y N N 0.949   -1.398  -6.695 0.187  -0.482 18.962  C43    THX 40  
THX C44    C44  C 0 1 N N N -0.208  -0.922  -6.040 1.387  -0.359 19.873  C44    THX 41  
THX C45    C45  C 0 1 N N N -0.687  0.145   -7.033 0.817  -0.523 21.291  C45    THX 42  
THX C46    C46  C 0 1 N N N 0.515   1.212   -8.959 -1.514 -0.909 22.093  C46    THX 43  
THX C5     C5   C 0 1 N N N -8.565  -9.847  -2.277 1.292  -2.802 -20.425 C5     THX 44  
THX "C5'"  C5*  C 0 1 N N N -10.831 -12.734 3.272  -1.335 1.277  -15.564 "C5'"  THX 45  
THX C5M    C5M  C 0 1 N N N -9.013  -9.082  -3.485 2.437  -3.244 -21.300 C5M    THX 46  
THX C6     C6   C 0 1 N N N -9.008  -9.564  -1.047 1.193  -1.516 -20.026 C6     THX 47  
THX C7     C7   C 0 1 N N N -14.078 -13.645 5.318  -0.230 1.165  -10.809 C7     THX 48  
THX C8     C8   C 0 1 N N N -12.915 -14.486 5.903  0.855  1.261  -9.735  C8     THX 49  
THX C9     C9   C 0 1 N N N -12.361 -13.815 7.190  0.221  1.090  -8.353  C9     THX 50  
THX N1     N1   N 0 1 N N N -8.580  -10.341 0.087  0.148  -1.131 -19.232 N1     THX 51  
THX N10    N10  N 0 1 N N N 0.459   0.190   -7.974 -0.622 -0.723 21.101  N10    THX 52  
THX N15    N15  N 0 1 N N N -0.629  1.965   -9.148 -1.102 -0.922 23.377  N15    THX 53  
THX N3     N3   N 0 1 N N N -7.270  -11.625 -1.415 -0.709 -3.310 -19.229 N3     THX 54  
THX N4     N4   N 0 1 N N N -8.642  -10.608 6.050  1.153  0.947  -3.499  N4     THX 55  
THX N5     N5   N 0 1 Y N N -5.256  -12.303 6.121  -0.028 0.622  -0.821  N5     THX 56  
THX N6     N6   N 0 1 N N N -1.981  -10.056 2.564  0.335  0.358  4.685   N6     THX 57  
THX N7     N7   N 0 1 Y N N 1.367   -9.650  0.703  1.195  0.321  7.501   N7     THX 58  
THX N8     N8   N 0 1 N N N 1.600   -5.743  -2.966 0.194  -0.135 12.915  N8     THX 59  
THX N9     N9   N 0 1 Y N N 3.438   -3.670  -5.757 -0.986 -0.460 15.593  N9     THX 60  
THX O1P    O1P  O 0 1 N N N -14.473 -12.788 1.805  -1.828 2.277  -12.919 O1P    THX 61  
THX O2     O2   O 0 1 N N N -7.225  -12.081 0.786  -1.704 -1.658 -18.140 O2     THX 62  
THX O2P    O2P  O 0 1 N N N -13.355 -14.853 2.703  -1.539 -0.227 -13.045 O2P    THX 63  
THX "O3'"  O3*  O 0 1 N N N -10.881 -9.334  4.080  -2.643 2.585  -18.192 "O3'"  THX 64  
THX O3P    O3P  O 0 1 N Y N -13.566 -12.748 4.281  0.360  1.324  -12.100 O3P    THX 65  
THX O4     O4   O 0 1 N N N -7.232  -11.228 -3.624 0.370  -4.893 -20.362 O4     THX 66  
THX "O4'"  O4*  O 0 1 N N N -9.127  -11.450 2.126  0.031  0.331  -17.364 "O4'"  THX 67  
THX "O5'"  O5*  O 0 1 N N N -11.877 -12.721 2.248  -0.233 1.385  -14.660 "O5'"  THX 68  
THX O6     O6   O 0 1 N N N -7.882  -12.343 7.345  3.122  1.175  -2.496  O6     THX 69  
THX O7     O7   O 0 1 N N N 0.014   -11.110 2.654  -1.735 0.014  5.414   O7     THX 70  
THX O8     O8   O 0 1 N N N 3.680   -5.785  -3.908 2.164  0.093  13.918  O8     THX 71  
THX O9     O9   O 0 1 N N N 1.534   1.420   -9.612 -2.691 -1.065 21.831  O9     THX 72  
THX P      P    P 0 1 N N S -13.423 -13.373 2.671  -0.832 1.213  -13.175 P      THX 73  
THX "H1'"  H1*  H 0 1 N N N -8.328  -9.510  2.099  0.879  0.839  -19.192 "H1'"  THX 74  
THX H101   1H10 H 0 0 N N N -12.389 -12.004 5.971  2.047  0.402  -7.439  H101   THX 75  
THX H102   2H10 H 0 0 N N N -12.236 -11.701 7.707  1.792  2.160  -7.338  H102   THX 76  
THX H111   1H11 H 0 0 N N N -10.081 -12.727 5.795  -0.065 1.799  -5.736  H111   THX 77  
THX H112   2H11 H 0 0 N N N -9.909  -12.851 7.548  0.189  0.040  -5.837  H112   THX 78  
THX H121   1H12 H 0 0 N N N -10.669 -10.161 6.381  2.499  0.327  -4.983  H121   THX 79  
THX H122   2H12 H 0 0 N N N -9.743  -10.516 7.843  2.244  2.085  -4.882  H122   THX 80  
THX H15    H15  H 0 1 N N N -6.369  -9.570  4.092  3.048  0.997  0.241   H15    THX 81  
THX H18    H18  H 0 1 N N N -2.573  -13.333 5.956  -2.313 0.192  0.867   H18    THX 82  
THX H19    H19  H 0 1 N N N -0.990  -12.455 4.308  -2.105 0.082  3.299   H19    THX 83  
THX "H2'1" 1H2* H 0 0 N N N -11.228 -9.900  0.887  -1.097 1.721  -19.948 "H2'1" THX 84  
THX "H2'2" 2H2* H 0 0 N N N -10.601 -8.486  1.823  -1.876 0.112  -19.820 "H2'2" THX 85  
THX H221   1H22 H 0 0 N N N -4.988  -10.209 1.997  2.809  1.701  3.347   H221   THX 86  
THX H222   2H22 H 0 0 N N N -4.752  -8.723  2.933  3.067  -0.067 3.245   H222   THX 87  
THX H231   1H23 H 0 0 N N N -3.032  -9.899  0.685  1.957  1.455  5.465   H231   THX 88  
THX H232   2H23 H 0 0 N N N -2.713  -8.199  1.692  2.215  -0.313 5.363   H232   THX 89  
THX H26    H26  H 0 1 N N N -1.612  -7.685  0.235  -1.980 -0.168 8.142   H26    THX 90  
THX H29    H29  H 0 1 N N N 3.845   -9.294  -0.644 3.266  0.509  9.485   H29    THX 91  
THX "H3'"  H3*  H 0 1 N N N -12.004 -10.628 2.890  -2.727 0.568  -17.679 "H3'"  THX 92  
THX H30    H30  H 0 1 N N N 4.061   -7.613  -2.506 2.777  0.301  11.870  H30    THX 93  
THX H331   1H33 H 0 0 N N N -1.067  -6.677  -2.633 -2.097 -1.274 11.135  H331   THX 94  
THX H332   2H33 H 0 0 N N N -0.983  -5.834  -1.051 -2.355 0.494  11.236  H332   THX 95  
THX H341   1H34 H 0 0 N N N -0.151  -4.662  -3.472 -1.498 -1.313 13.352  H341   THX 96  
THX H342   2H34 H 0 0 N N N 0.586   -4.191  -1.877 -1.756 0.455  13.453  H342   THX 97  
THX H37    H37  H 0 1 N N N 0.065   -3.224  -4.679 2.090  -0.084 16.657  H37    THX 98  
THX "H4'"  H4*  H 0 1 N N N -9.516  -11.270 4.163  -0.312 2.382  -17.124 "H4'"  THX 99  
THX H40    H40  H 0 1 N N N 4.678   -2.092  -7.829 -3.271 -0.890 17.282  H40    THX 100 
THX H41    H41  H 0 1 N N N 3.430   -0.191  -8.904 -3.063 -0.999 19.714  H41    THX 101 
THX H441   1H44 H 0 0 N N N -0.958  -1.742  -5.921 1.851  0.620  19.761  H441   THX 102 
THX H442   2H44 H 0 0 N N N 0.045   -0.447  -5.081 2.109  -1.148 19.660  H442   THX 103 
THX H451   1H45 H 0 0 N N N -1.589  -0.186  -7.557 1.000  0.375  21.879  H451   THX 104 
THX H452   2H45 H 0 0 N N N -0.797  1.115   -6.543 1.258  -1.393 21.778  H452   THX 105 
THX "H5'1" 1H5* H 0 0 N N N -10.168 -13.581 3.087  -2.061 2.059  -15.347 "H5'1" THX 106 
THX "H5'2" 2H5* H 0 0 N N N -11.293 -12.875 4.245  -1.806 0.301  -15.447 "H5'2" THX 107 
THX H5M1   1H5M H 0 0 N N N -8.255  -9.152  -4.265 2.341  -4.309 -21.512 H5M1   THX 108 
THX H5M2   2H5M H 0 0 N N N -9.949  -9.497  -3.851 2.417  -2.684 -22.235 H5M2   THX 109 
THX H5M3   3H5M H 0 0 N N N -9.161  -8.037  -3.214 3.380  -3.060 -20.786 H5M3   THX 110 
THX H6     H6   H 0 1 N N N -9.650  -8.695  -0.948 1.937  -0.794 -20.332 H6     THX 111 
THX H71    1H7  H 0 1 N N N -14.543 -13.055 6.109  -0.970 1.949  -10.648 H71    THX 112 
THX H72    2H7  H 0 1 N N N -14.833 -14.305 4.889  -0.715 0.190  -10.749 H72    THX 113 
THX H81    1H8  H 0 1 N N N -13.273 -15.489 6.141  1.595  0.477  -9.895  H81    THX 114 
THX H82    2H8  H 0 1 N N N -12.118 -14.574 5.165  1.339  2.235  -9.794  H82    THX 115 
THX H91    1H9  H 0 1 N N N -11.509 -14.386 7.561  -0.518 1.874  -8.192  H91    THX 116 
THX H92    2H9  H 0 1 N N N -13.133 -13.812 7.961  -0.262 0.115  -8.293  H92    THX 117 
THX H151   1H15 H 0 0 N N N -1.341  1.590   -9.788 -1.744 -1.056 24.091  H151   THX 118 
THX H152   2H15 H 0 0 N N N -0.905  2.601   -8.385 -0.163 -0.797 23.586  H152   THX 119 
THX H3     H3   H 0 1 N N N -6.605  -12.399 -1.561 -1.389 -3.939 -18.941 H3     THX 120 
THX HN4    HN4  H 0 1 N N N -8.329  -9.728  5.611  0.197  0.804  -3.418  HN4    THX 121 
THX HN5    HN5  H 0 1 N N N -5.249  -13.062 6.819  -0.722 0.559  -1.495  HN5    THX 122 
THX HN7    HN7  H 0 1 N N N 2.003   -10.374 1.085  1.963  0.466  6.925   HN7    THX 123 
THX HN9    HN9  H 0 1 N N N 4.394   -4.054  -5.829 -1.680 -0.523 14.918  HN9    THX 124 
THX HOP2   2HOP H 0 0 N N N -12.681 -15.228 3.258  -0.856 -0.890 -13.219 HOP2   THX 125 
THX "HO'3" 3HO* H 0 0 N N N -11.145 -9.761  4.886  -3.300 2.467  -18.892 "HO'3" THX 126 
# 
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 
THX "C1'" "C2'"  SING N N 1   
THX "C1'" N1     SING N N 2   
THX "C1'" "O4'"  SING N N 3   
THX "C1'" "H1'"  SING N N 4   
THX C10   C11    SING N N 5   
THX C10   C9     SING N N 6   
THX C10   H101   SING N N 7   
THX C10   H102   SING N N 8   
THX C11   C12    SING N N 9   
THX C11   H111   SING N N 10  
THX C11   H112   SING N N 11  
THX C12   N4     SING N N 12  
THX C12   H121   SING N N 13  
THX C12   H122   SING N N 14  
THX C13   C14    SING N N 15  
THX C13   N4     SING N N 16  
THX C13   O6     DOUB N N 17  
THX C14   C15    DOUB Y N 18  
THX C14   N5     SING Y N 19  
THX C15   C16    SING Y N 20  
THX C15   H15    SING N N 21  
THX C16   C17    SING Y N 22  
THX C16   C21    DOUB Y N 23  
THX C17   C18    DOUB Y N 24  
THX C17   N5     SING Y N 25  
THX C18   C19    SING Y N 26  
THX C18   H18    SING N N 27  
THX C19   C20    DOUB Y N 28  
THX C19   H19    SING N N 29  
THX C2    N1     SING N N 30  
THX C2    N3     SING N N 31  
THX C2    O2     DOUB N N 32  
THX "C2'" "C3'"  SING N N 33  
THX "C2'" "H2'1" SING N N 34  
THX "C2'" "H2'2" SING N N 35  
THX C20   C21    SING Y N 36  
THX C20   N6     SING N N 37  
THX C21   C22    SING N N 38  
THX C22   C23    SING N N 39  
THX C22   H221   SING N N 40  
THX C22   H222   SING N N 41  
THX C23   N6     SING N N 42  
THX C23   H231   SING N N 43  
THX C23   H232   SING N N 44  
THX C24   C25    SING N N 45  
THX C24   N6     SING N N 46  
THX C24   O7     DOUB N N 47  
THX C25   C26    DOUB Y N 48  
THX C25   N7     SING Y N 49  
THX C26   C27    SING Y N 50  
THX C26   H26    SING N N 51  
THX C27   C28    SING Y N 52  
THX C27   C32    DOUB Y N 53  
THX C28   C29    DOUB Y N 54  
THX C28   N7     SING Y N 55  
THX C29   C30    SING Y N 56  
THX C29   H29    SING N N 57  
THX "C3'" "C4'"  SING N N 58  
THX "C3'" "O3'"  SING N N 59  
THX "C3'" "H3'"  SING N N 60  
THX C30   C31    DOUB Y N 61  
THX C30   H30    SING N N 62  
THX C31   C32    SING Y N 63  
THX C31   N8     SING N N 64  
THX C32   C33    SING N N 65  
THX C33   C34    SING N N 66  
THX C33   H331   SING N N 67  
THX C33   H332   SING N N 68  
THX C34   N8     SING N N 69  
THX C34   H341   SING N N 70  
THX C34   H342   SING N N 71  
THX C35   C36    SING N N 72  
THX C35   N8     SING N N 73  
THX C35   O8     DOUB N N 74  
THX C36   C37    DOUB Y N 75  
THX C36   N9     SING Y N 76  
THX C37   C38    SING Y N 77  
THX C37   H37    SING N N 78  
THX C38   C39    SING Y N 79  
THX C38   C43    DOUB Y N 80  
THX C39   C40    DOUB Y N 81  
THX C39   N9     SING Y N 82  
THX C4    C5     SING N N 83  
THX C4    N3     SING N N 84  
THX C4    O4     DOUB N N 85  
THX "C4'" "C5'"  SING N N 86  
THX "C4'" "O4'"  SING N N 87  
THX "C4'" "H4'"  SING N N 88  
THX C40   C41    SING Y N 89  
THX C40   H40    SING N N 90  
THX C41   C42    DOUB Y N 91  
THX C41   H41    SING N N 92  
THX C42   C43    SING Y N 93  
THX C42   N10    SING N N 94  
THX C43   C44    SING N N 95  
THX C44   C45    SING N N 96  
THX C44   H441   SING N N 97  
THX C44   H442   SING N N 98  
THX C45   N10    SING N N 99  
THX C45   H451   SING N N 100 
THX C45   H452   SING N N 101 
THX C46   N10    SING N N 102 
THX C46   N15    SING N N 103 
THX C46   O9     DOUB N N 104 
THX C5    C5M    SING N N 105 
THX C5    C6     DOUB N N 106 
THX "C5'" "O5'"  SING N N 107 
THX "C5'" "H5'1" SING N N 108 
THX "C5'" "H5'2" SING N N 109 
THX C5M   H5M1   SING N N 110 
THX C5M   H5M2   SING N N 111 
THX C5M   H5M3   SING N N 112 
THX C6    N1     SING N N 113 
THX C6    H6     SING N N 114 
THX C7    C8     SING N N 115 
THX C7    O3P    SING N N 116 
THX C7    H71    SING N N 117 
THX C7    H72    SING N N 118 
THX C8    C9     SING N N 119 
THX C8    H81    SING N N 120 
THX C8    H82    SING N N 121 
THX C9    H91    SING N N 122 
THX C9    H92    SING N N 123 
THX N15   H151   SING N N 124 
THX N15   H152   SING N N 125 
THX N3    H3     SING N N 126 
THX N4    HN4    SING N N 127 
THX N5    HN5    SING N N 128 
THX N7    HN7    SING N N 129 
THX N9    HN9    SING N N 130 
THX O1P   P      DOUB N N 131 
THX O2P   P      SING N N 132 
THX O2P   HOP2   SING N N 133 
THX "O3'" "HO'3" SING N N 134 
THX O3P   P      SING N N 135 
THX "O5'" P      SING N N 136 
# 
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 
THX SMILES           ACDLabs              10.04 "O=C(N)N%11c1c(c2cc(nc2cc1)C(=O)N%10c3c(c4cc(nc4cc3)C(=O)N9c5c(c6cc(nc6cc5)C(=O)NCCCCCCOP(=O)(O)OCC8OC(N7C(=O)NC(=O)C(=C7)C)CC8O)CC9)CC%10)CC%11" 
THX InChI            InChI                1.02b 
;InChI=1/C50H53N10O12P/c1-26-24-60(50(67)56-45(26)62)44-23-42(61)43(72-44)25-71-73(68,69)70-19-5-3-2-4-15-52-46(63)36-20-30-27-12-16-57(39(27)9-6-33(30)53-36)47(64)37-21-31-28-13-17-58(40(28)10-7-34(31)54-37)48(65)38-22-32-29-14-18-59(49(51)66)41(29)11-8-35(32)55-38/h6-11,20-22,24,42-44,53-55,61H,2-5,12-19,23,25H2,1H3,(H2,51,66)(H,52,63)(H,68,69)(H,56,62,67)/t42-,43+,44+/m0/s1/f/h52,56,68H,51H2
;
THX InChIKey         InChI                1.02b LIOBYMQDEBYUBC-LUPOIUIWDL 
THX SMILES_CANONICAL CACTVS               3.341 "CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@](O)(=O)OCCCCCCNC(=O)c3[nH]c4ccc5N(CCc5c4c3)C(=O)c6[nH]c7ccc8N(CCc8c7c6)C(=O)c9[nH]c%10ccc%11N(CCc%11c%10c9)C(N)=O)O2)C(=O)NC1=O" 
THX SMILES           CACTVS               3.341 "CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)OCCCCCCNC(=O)c3[nH]c4ccc5N(CCc5c4c3)C(=O)c6[nH]c7ccc8N(CCc8c7c6)C(=O)c9[nH]c%10ccc%11N(CCc%11c%10c9)C(N)=O)O2)C(=O)NC1=O" 
THX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@@](=O)(O)OCCCCCCNC(=O)c3cc4c([nH]3)ccc5c4CCN5C(=O)c6cc7c([nH]6)ccc8c7CCN8C(=O)c9cc1c([nH]9)ccc2c1CCN2C(=O)N)O" 
THX SMILES           "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OCCCCCCNC(=O)c3cc4c([nH]3)ccc5c4CCN5C(=O)c6cc7c([nH]6)ccc8c7CCN8C(=O)c9cc1c([nH]9)ccc2c1CCN2C(=O)N)O" 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
THX "SYSTEMATIC NAME" ACDLabs              10.04 
"5'-O-[(S)-{[6-({[6-({6-[(6-carbamoyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-2-yl)carbonyl]-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-2-yl}carbonyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-2-yl]carbonyl}amino)hexyl]oxy}(hydroxy)phosphoryl]thymidine" 
THX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;6-[[3-[[3-[(3-aminocarbonyl-2,6-dihydro-1H-pyrrolo[4,5-e]indol-7-yl)carbonyl]-2,6-dihydro-1H-pyrrolo[4,5-e]indol-7-yl]carbonyl]-2,6-dihydro-1H-pyrrolo[4,5-e]indol-7-yl]carbonylamino]hexyl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
;
# 
