data_XJS
# 
_chem_comp.id                                    XJS 
_chem_comp.name                                  
;2'-deoxy-5-[9-(3-{[4-(diethylamino)-4-oxobutanoyl]amino}propyl)-18-ethyl-5,8,14,17-tetraoxo-4,9,13,18-tetraazaicos-1-yn-1-yl]uridine 5'-(tetrahydrogen triphosphate)
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C38 H63 N8 O20 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-09-20 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        1044.870 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XJS 
_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        3OJS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
XJS C1     C1   C 0 1 N N N 20.037 -16.125 -6.573  -2.390  -1.219  -3.885 C1   XJS 1   
XJS N1     N1   N 0 1 N N N 18.729 -19.725 -7.154  -5.587  0.572   -3.565 N1   XJS 2   
XJS O1     O1   O 0 1 N N N 17.841 -16.133 -11.037 -10.969 0.633   1.580  O1   XJS 3   
XJS P1     P1   P 0 1 N N N 19.434 -16.389 -11.354 -11.198 1.116   0.062  P1   XJS 4   
XJS C2     C2   C 0 1 N N N 18.384 -20.113 -5.804  -6.384  -0.133  -4.384 C2   XJS 5   
XJS N2     N2   N 0 1 N N N 22.400 -13.439 -6.881  0.793   -1.001  -2.640 N2   XJS 6   
XJS O2     O2   O 0 1 N N N 17.937 -21.190 -5.608  -7.545  0.204   -4.513 O2   XJS 7   
XJS P2     P2   P 0 1 N N N 16.617 -16.306 -12.121 -11.781 -0.329  2.583  P2   XJS 8   
XJS C3     C3   C 0 1 N N N 20.471 -15.048 -6.838  -1.266  -1.530  -3.748 C3   XJS 9   
XJS N3     N3   N 0 1 N N N 18.581 -19.199 -4.725  -5.934  -1.201  -5.067 N3   XJS 10  
XJS O3     O3   O 0 1 N N N 16.162 -14.769 -12.486 -11.347 -0.013  4.101  O3   XJS 11  
XJS P3     P3   P 0 1 N N N 16.792 -13.859 -13.699 -11.969 -0.375  5.541  P3   XJS 12  
XJS C4     C4   C 0 1 N N N 19.122 -17.908 -4.957  -4.650  -1.597  -4.944 C4   XJS 13  
XJS N4     N4   N 0 1 N N N 23.174 -13.707 -1.207  6.199   0.156   0.089  N4   XJS 14  
XJS O4     O4   O 0 1 N N N 19.298 -17.152 -4.055  -4.237  -2.562  -5.559 O4   XJS 15  
XJS C5     C5   C 0 1 N N N 19.467 -17.524 -6.320  -3.761  -0.839  -4.051 C5   XJS 16  
XJS N5     N5   N 0 1 N N N 22.865 -17.872 0.688   7.555   -4.515  0.604  N5   XJS 17  
XJS O5     O5   O 0 1 N N N 15.681 -13.655 -14.614 -13.443 -0.256  5.486  O5   XJS 18  
XJS C6     C6   C 0 1 N N N 19.268 -18.417 -7.415  -4.276  0.236   -3.385 C6   XJS 19  
XJS N6     N6   N 0 1 N N N 23.694 -9.701  1.742   8.698   4.340   0.494  N6   XJS 20  
XJS O6     O6   O 0 1 N N N 18.009 -14.631 -14.478 -11.567 -1.884  5.934  O6   XJS 21  
XJS C7     C7   C 0 1 N N N 21.014 -13.679 -7.272  0.143   -1.919  -3.577 C7   XJS 22  
XJS N7     N7   N 0 1 N N N 20.147 -20.974 4.682   9.401   -10.381 1.021  N7   XJS 23  
XJS O7     O7   O 0 1 N N N 17.366 -12.434 -13.126 -11.389 0.641   6.647  O7   XJS 24  
XJS C8     C8   C 0 1 N N N 22.629 -12.918 -5.526  2.095   -1.165  -2.329 C8   XJS 25  
XJS N8     N8   N 0 1 N N N 23.750 -4.552  -1.538  11.857  9.576   1.274  N8   XJS 26  
XJS O8     O8   O 0 1 N N N 15.525 -16.951 -11.392 -11.449 -1.866  2.239  O8   XJS 27  
XJS C9     C9   C 0 1 N N N 24.074 -12.910 -4.961  2.764   -0.220  -1.364 C9   XJS 28  
XJS O9     O9   O 0 1 N N N 16.979 -17.286 -13.369 -13.234 -0.091  2.426  O9   XJS 29  
XJS "C1'"  C1*  C 0 1 N N R 18.490 -20.677 -8.259  -6.134  1.730   -2.853 C1*  XJS 30  
XJS C10    C10  C 0 1 N N N 24.174 -12.805 -3.418  4.228   -0.625  -1.187 C10  XJS 31  
XJS O10    O10  O 0 1 N N N 20.214 -15.379 -10.611 -12.280 2.308   0.034  O10  XJS 32  
XJS C11    C11  C 0 1 N N N 23.483 -13.948 -2.628  4.898   0.320   -0.222 C11  XJS 33  
XJS O11    O11  O 0 1 N N N 19.826 -16.264 -12.933 -11.695 -0.020  -0.747 O11  XJS 34  
XJS C12    C12  C 0 1 N N N 23.069 -14.876 -0.287  6.962   -0.941  -0.511 C12  XJS 35  
XJS O12    O12  O 0 1 N N N 16.197 -19.463 -10.929 -8.379  4.430   -3.647 O12  XJS 36  
XJS C13    C13  C 0 1 N N N 23.466 -12.344 -0.667  6.849   1.075   1.026  C13  XJS 37  
XJS O13    O13  O 0 1 N N N 21.692 -12.654 -4.844  2.727   -2.073  -2.825 O13  XJS 38  
XJS C14    C14  C 0 1 N N N 21.762 -15.735 -0.280  6.858   -2.181  0.379  C14  XJS 39  
XJS O14    O14  O 0 1 N N N 23.337 -15.026 -3.099  4.265   1.228   0.274  O14  XJS 40  
XJS C15    C15  C 0 1 N N N 21.734 -16.924 0.732   7.655   -3.327  -0.248 C15  XJS 41  
XJS O15    O15  O 0 1 N N N 23.508 -20.090 0.792   8.830   -5.695  -0.775 O15  XJS 42  
XJS C16    C16  C 0 1 N N N 23.779 -12.159 0.846   7.446   2.253   0.254  C16  XJS 43  
XJS O16    O16  O 0 1 N N N 21.950 -8.600  0.717   9.462   5.264   2.361  O16  XJS 44  
XJS C17    C17  C 0 1 N N N 23.030 -11.013 1.590   8.126   3.212   1.234  C17  XJS 45  
XJS O17    O17  O 0 1 N N N 25.302 -5.304  0.020   11.092  8.653   -0.593 O17  XJS 46  
XJS C18    C18  C 0 1 N N N 22.598 -19.336 0.689   8.182   -5.654  0.250  C18  XJS 47  
XJS O18    O18  O 0 1 N N N 18.841 -21.085 2.795   8.125   -9.201  2.400  O18  XJS 48  
XJS C19    C19  C 0 1 N N N 22.947 -8.484  1.337   9.349   5.318   1.155  C19  XJS 49  
XJS "C2'"  C2*  C 0 1 N N N 17.087 -20.498 -8.790  -6.540  2.821   -3.863 C2*  XJS 50  
XJS C20    C20  C 0 1 N N N 21.170 -19.835 1.054   8.079   -6.875  1.126  C20  XJS 51  
XJS C21    C21  C 0 1 N N N 23.559 -7.071  1.522   9.938   6.479   0.395  C21  XJS 52  
XJS C22    C22  C 0 1 N N N 21.129 -20.737 2.313   8.877   -8.021  0.500  C22  XJS 53  
XJS C23    C23  C 0 1 N N N 23.074 -6.013  0.498   10.617  7.438   1.374  C23  XJS 54  
XJS C24    C24  C 0 1 N N N 24.169 -5.323  -0.353  11.205  8.599   0.613  C24  XJS 55  
XJS C25    C25  C 0 1 N N N 19.881 -20.752 3.240   8.773   -9.243  1.376  C25  XJS 56  
XJS C26    C26  C 0 1 N N N 22.343 -4.593  -1.971  12.429  10.704  0.535  C26  XJS 57  
XJS C27    C27  C 0 1 N N N 21.642 -5.957  -2.019  11.390  11.822  0.426  C27  XJS 58  
XJS C28    C28  C 0 1 N N N 24.714 -3.757  -2.286  11.993  9.510   2.731  C28  XJS 59  
XJS C29    C29  C 0 1 N N N 25.766 -2.965  -1.502  13.279  8.762   3.090  C29  XJS 60  
XJS "C3'"  C3*  C 0 1 N N S 17.261 -19.570 -10.004 -8.050  3.040   -3.599 C3*  XJS 61  
XJS C30    C30  C 0 1 N N N 19.145 -21.633 5.526   9.300   -11.569 1.873  C30  XJS 62  
XJS C31    C31  C 0 1 N N N 21.493 -20.809 5.191   10.183  -10.432 -0.216 C31  XJS 63  
XJS C32    C32  C 0 1 N N N 19.663 -22.620 6.582   10.439  -11.562 2.895  C32  XJS 64  
XJS C33    C33  C 0 1 N N N 22.321 -19.641 4.655   9.282   -10.870 -1.372 C33  XJS 65  
XJS "C4'"  C4*  C 0 1 N N R 18.638 -20.098 -10.566 -8.212  2.483   -2.161 C4*  XJS 66  
XJS "O4'"  O4*  O 0 1 N N N 19.396 -20.413 -9.328  -7.319  1.347   -2.135 O4*  XJS 67  
XJS "C5'"  C5*  C 0 1 N N N 19.359 -19.084 -11.475 -9.655  2.041   -1.915 C5*  XJS 68  
XJS "O5'"  O5*  O 0 1 N N N 19.691 -17.920 -10.751 -9.805  1.642   -0.551 O5*  XJS 69  
XJS HN2    HN2  H 0 1 N N N 23.159 -13.621 -7.506  0.288   -0.274  -2.243 HN2  XJS 70  
XJS HN3    HN3  H 0 1 N N N 18.335 -19.472 -3.795  -6.536  -1.688  -5.651 HN3  XJS 71  
XJS HN5    HN5  H 0 1 N N N 23.805 -17.532 0.658   7.037   -4.482  1.424  HN5  XJS 72  
XJS H6     H6   H 0 1 N N N 19.518 -18.116 -8.422  -3.651  0.816   -2.722 H6   XJS 73  
XJS HN6    HN6  H 0 1 N N N 24.622 -9.635  2.108   8.607   4.384   -0.470 HN6  XJS 74  
XJS HO6    HO6  H 0 1 N N N 17.754 -14.797 -15.378 -10.614 -2.036  5.989  HO6  XJS 75  
XJS H7     H7   H 0 1 N N N 20.390 -12.903 -6.805  0.651   -1.876  -4.541 H7   XJS 76  
XJS H7A    H7A  H 0 1 N N N 20.956 -13.623 -8.369  0.194   -2.935  -3.185 H7A  XJS 77  
XJS HO7    HO7  H 0 1 N N N 16.865 -11.718 -13.498 -11.722 0.481   7.541  HO7  XJS 78  
XJS HO8    HO8  H 0 1 N N N 15.299 -17.769 -11.818 -10.512 -2.094  2.321  HO8  XJS 79  
XJS H9     H9   H 0 1 N N N 24.556 -13.852 -5.263  2.713   0.796   -1.757 H9   XJS 80  
XJS H9A    H9A  H 0 1 N N N 24.595 -12.041 -5.389  2.255   -0.263  -0.401 H9A  XJS 81  
XJS "H1'"  H1*  H 0 1 N N N 18.632 -21.699 -7.878  -5.391  2.124   -2.160 H1*  XJS 82  
XJS H10    H10  H 0 1 N N N 25.242 -12.817 -3.153  4.279   -1.641  -0.794 H10  XJS 83  
XJS H10A   H10A H 0 0 N N N 23.698 -11.860 -3.118  4.737   -0.581  -2.150 H10A XJS 84  
XJS HO10   HO10 H 0 0 N N N 20.761 -14.892 -11.217 -12.020 3.087   0.545  HO10 XJS 85  
XJS H12    H12  H 0 1 N N N 23.885 -15.560 -0.563  6.560   -1.167  -1.498 H12  XJS 86  
XJS HO12   HO12 H 0 0 N N N 16.439 -18.861 -11.623 -8.209  4.845   -4.504 HO12 XJS 87  
XJS H13    H13  H 0 1 N N N 24.353 -11.984 -1.209  6.115   1.444   1.742  H13  XJS 88  
XJS H13A   H13A H 0 0 N N N 22.572 -11.737 -0.870  7.642   0.549   1.558  H13A XJS 89  
XJS H14    H14  H 0 1 N N N 20.929 -15.064 -0.023  7.260   -1.955  1.366  H14  XJS 90  
XJS H15    H15  H 0 1 N N N 20.822 -17.502 0.524   8.701   -3.034  -0.340 H15  XJS 91  
XJS H15A   H15A H 0 0 N N N 21.720 -16.487 1.741   7.252   -3.553  -1.235 H15A XJS 92  
XJS H16    H16  H 0 1 N N N 23.508 -13.100 1.348   8.181   1.884   -0.461 H16  XJS 93  
XJS H16A   H16A H 0 0 N N N 24.855 -11.947 0.928   6.653   2.778   -0.278 H16A XJS 94  
XJS H17    H17  H 0 1 N N N 22.105 -10.829 1.025   8.919   2.687   1.766  H17  XJS 95  
XJS H17A   H17A H 0 0 N N N 22.833 -11.381 2.608   7.391   3.582   1.949  H17A XJS 96  
XJS "H2'"  H2*  H 0 1 N N N 16.645 -21.462 -9.084  -5.983  3.739   -3.677 H2*  XJS 97  
XJS "H2'A" H2*A H 0 0 N N N 16.428 -20.047 -8.034  -6.375  2.477   -4.884 H2*A XJS 98  
XJS H20    H20  H 0 1 N N N 20.539 -18.954 1.244   8.482   -6.649  2.113  H20  XJS 99  
XJS H20A   H20A H 0 0 N N N 20.784 -20.417 0.204   7.033   -7.169  1.218  H20A XJS 100 
XJS H21    H21  H 0 1 N N N 23.284 -6.716  2.526   10.672  6.109   -0.321 H21  XJS 101 
XJS H21A   H21A H 0 0 N N N 24.650 -7.162  1.418   9.144   7.004   -0.138 H21A XJS 102 
XJS H22    H22  H 0 1 N N N 21.245 -21.768 1.948   8.474   -8.247  -0.488 H22  XJS 103 
XJS H22A   H22A H 0 0 N N N 21.969 -20.411 2.944   9.922   -7.727  0.407  H22A XJS 104 
XJS H23    H23  H 0 1 N N N 22.393 -6.523  -0.199  9.882   7.807   2.089  H23  XJS 105 
XJS H23A   H23A H 0 0 N N N 22.558 -5.224  1.065   11.410  6.913   1.906  H23A XJS 106 
XJS H26    H26  H 0 1 N N N 21.776 -3.971  -1.263  13.308  11.075  1.061  H26  XJS 107 
XJS H27    H27  H 0 1 N N N 20.604 -5.825  -2.359  11.815  12.661  -0.124 H27  XJS 108 
XJS H27A   H27A H 0 0 N N N 22.175 -6.619  -2.718  10.510  11.451  -0.100 H27A XJS 109 
XJS H28    H28  H 0 1 N N N 25.264 -4.456  -2.933  12.035  10.521  3.138  H28  XJS 110 
XJS H29    H29  H 0 1 N N N 26.415 -2.421  -2.204  13.381  8.714   4.174  H29  XJS 111 
XJS H29A   H29A H 0 0 N N N 25.264 -2.248  -0.836  13.237  7.752   2.683  H29A XJS 112 
XJS "H3'"  H3*  H 0 1 N N N 17.253 -18.504 -9.731  -8.655  2.474   -4.306 H3*  XJS 113 
XJS H30    H30  H 0 1 N N N 18.605 -20.840 6.064   8.344   -11.562 2.395  H30  XJS 114 
XJS H31    H31  H 0 1 N N N 21.406 -20.664 6.278   10.591  -9.443  -0.429 H31  XJS 115 
XJS H32    H32  H 0 1 N N N 18.813 -23.039 7.141   10.365  -12.445 3.528  H32  XJS 116 
XJS H32A   H32A H 0 0 N N N 20.212 -23.433 6.085   11.396  -11.569 2.372  H32A XJS 117 
XJS H33    H33  H 0 1 N N N 23.313 -19.645 5.130   8.874   -11.858 -1.160 H33  XJS 118 
XJS H33A   H33A H 0 0 N N N 22.436 -19.743 3.566   8.466   -10.157 -1.487 H33A XJS 119 
XJS "H4'"  H4*  H 0 1 N N N 18.521 -20.965 -11.232 -7.906  3.227   -1.425 H4*  XJS 120 
XJS "H5'"  H5*  H 0 1 N N N 20.280 -19.541 -11.865 -10.331 2.870   -2.127 H5*  XJS 121 
XJS "H5'A" H5*A H 0 0 N N N 18.696 -18.813 -12.309 -9.895  1.201   -2.567 H5*A XJS 122 
XJS H54    H54  H 0 1 N N N 23.181 -14.477 0.732   8.008   -0.648  -0.603 H54  XJS 123 
XJS H55    H55  H 0 1 N N N 21.641 -16.158 -1.288  5.812   -2.475  0.471  H55  XJS 124 
XJS H56    H56  H 0 1 N N N 22.315 -4.187  -2.993  12.715  10.376  -0.464 H56  XJS 125 
XJS H57    H57  H 0 1 N N N 21.645 -6.406  -1.015  11.103  12.150  1.425  H57  XJS 126 
XJS H58    H58  H 0 1 N N N 24.135 -3.023  -2.866  11.137  8.984   3.153  H58  XJS 127 
XJS H59    H59  H 0 1 N N N 26.375 -3.658  -0.903  14.135  9.289   2.668  H59  XJS 128 
XJS H60    H60  H 0 1 N N N 18.480 -22.198 4.856   9.371   -12.465 1.257  H60  XJS 129 
XJS H61    H61  H 0 1 N N N 22.042 -21.729 4.940   10.999  -11.145 -0.102 H61  XJS 130 
XJS H62    H62  H 0 1 N N N 20.335 -22.094 7.276   10.368  -10.665 3.511  H62  XJS 131 
XJS H63    H63  H 0 1 N N N 21.810 -18.694 4.883   9.864   -10.907 -2.293 H63  XJS 132 
# 
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 
XJS C1    C5     SING N N 1   
XJS N1    C2     SING N N 2   
XJS P1    O1     SING N N 3   
XJS P1    "O5'"  SING N N 4   
XJS P1    O10    SING N N 5   
XJS C2    O2     DOUB N N 6   
XJS C2    N3     SING N N 7   
XJS N2    C8     SING N N 8   
XJS N2    HN2    SING N N 9   
XJS P2    O1     SING N N 10  
XJS P2    O8     SING N N 11  
XJS C3    C1     TRIP N N 12  
XJS N3    HN3    SING N N 13  
XJS O3    P2     SING N N 14  
XJS P3    O3     SING N N 15  
XJS P3    O7     SING N N 16  
XJS C4    N3     SING N N 17  
XJS C4    O4     DOUB N N 18  
XJS N4    C13    SING N N 19  
XJS N4    C12    SING N N 20  
XJS C5    C4     SING N N 21  
XJS N5    C18    SING N N 22  
XJS N5    C15    SING N N 23  
XJS N5    HN5    SING N N 24  
XJS O5    P3     DOUB N N 25  
XJS C6    N1     SING N N 26  
XJS C6    C5     DOUB N N 27  
XJS C6    H6     SING N N 28  
XJS N6    HN6    SING N N 29  
XJS O6    P3     SING N N 30  
XJS O6    HO6    SING N N 31  
XJS C7    N2     SING N N 32  
XJS C7    C3     SING N N 33  
XJS C7    H7     SING N N 34  
XJS C7    H7A    SING N N 35  
XJS N7    C31    SING N N 36  
XJS N7    C30    SING N N 37  
XJS O7    HO7    SING N N 38  
XJS C8    C9     SING N N 39  
XJS C8    O13    DOUB N N 40  
XJS N8    C24    SING N N 41  
XJS O8    HO8    SING N N 42  
XJS C9    C10    SING N N 43  
XJS C9    H9     SING N N 44  
XJS C9    H9A    SING N N 45  
XJS O9    P2     DOUB N N 46  
XJS "C1'" N1     SING N N 47  
XJS "C1'" "H1'"  SING N N 48  
XJS C10   C11    SING N N 49  
XJS C10   H10    SING N N 50  
XJS C10   H10A   SING N N 51  
XJS O10   HO10   SING N N 52  
XJS C11   N4     SING N N 53  
XJS O11   P1     DOUB N N 54  
XJS C12   C14    SING N N 55  
XJS C12   H12    SING N N 56  
XJS O12   "C3'"  SING N N 57  
XJS O12   HO12   SING N N 58  
XJS C13   C16    SING N N 59  
XJS C13   H13    SING N N 60  
XJS C13   H13A   SING N N 61  
XJS C14   C15    SING N N 62  
XJS C14   H14    SING N N 63  
XJS O14   C11    DOUB N N 64  
XJS C15   H15    SING N N 65  
XJS C15   H15A   SING N N 66  
XJS C16   C17    SING N N 67  
XJS C16   H16    SING N N 68  
XJS C16   H16A   SING N N 69  
XJS O16   C19    DOUB N N 70  
XJS C17   N6     SING N N 71  
XJS C17   H17    SING N N 72  
XJS C17   H17A   SING N N 73  
XJS C18   O15    DOUB N N 74  
XJS C18   C20    SING N N 75  
XJS O18   C25    DOUB N N 76  
XJS C19   N6     SING N N 77  
XJS C19   C21    SING N N 78  
XJS "C2'" "C1'"  SING N N 79  
XJS "C2'" "H2'"  SING N N 80  
XJS "C2'" "H2'A" SING N N 81  
XJS C20   C22    SING N N 82  
XJS C20   H20    SING N N 83  
XJS C20   H20A   SING N N 84  
XJS C21   H21    SING N N 85  
XJS C21   H21A   SING N N 86  
XJS C22   C25    SING N N 87  
XJS C22   H22    SING N N 88  
XJS C22   H22A   SING N N 89  
XJS C23   C21    SING N N 90  
XJS C23   H23    SING N N 91  
XJS C23   H23A   SING N N 92  
XJS C24   O17    DOUB N N 93  
XJS C24   C23    SING N N 94  
XJS C25   N7     SING N N 95  
XJS C26   N8     SING N N 96  
XJS C26   H26    SING N N 97  
XJS C27   C26    SING N N 98  
XJS C27   H27    SING N N 99  
XJS C27   H27A   SING N N 100 
XJS C28   N8     SING N N 101 
XJS C28   C29    SING N N 102 
XJS C28   H28    SING N N 103 
XJS C29   H29    SING N N 104 
XJS C29   H29A   SING N N 105 
XJS "C3'" "C2'"  SING N N 106 
XJS "C3'" "H3'"  SING N N 107 
XJS C30   C32    SING N N 108 
XJS C30   H30    SING N N 109 
XJS C31   H31    SING N N 110 
XJS C32   H32    SING N N 111 
XJS C32   H32A   SING N N 112 
XJS C33   C31    SING N N 113 
XJS C33   H33    SING N N 114 
XJS C33   H33A   SING N N 115 
XJS "C4'" "C3'"  SING N N 116 
XJS "C4'" "O4'"  SING N N 117 
XJS "C4'" "H4'"  SING N N 118 
XJS "O4'" "C1'"  SING N N 119 
XJS "C5'" "C4'"  SING N N 120 
XJS "C5'" "O5'"  SING N N 121 
XJS "C5'" "H5'"  SING N N 122 
XJS "C5'" "H5'A" SING N N 123 
XJS C12   H54    SING N N 124 
XJS C14   H55    SING N N 125 
XJS C26   H56    SING N N 126 
XJS C27   H57    SING N N 127 
XJS C28   H58    SING N N 128 
XJS C29   H59    SING N N 129 
XJS C30   H60    SING N N 130 
XJS C31   H61    SING N N 131 
XJS C32   H62    SING N N 132 
XJS C33   H63    SING N N 133 
# 
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 
XJS SMILES           ACDLabs              12.01 "O=C(N(CC)CC)CCC(=O)NCCCN(C(=O)CCC(=O)NCC#CC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CCCNC(=O)CCC(=O)N(CC)CC" 
XJS SMILES_CANONICAL CACTVS               3.370 "CCN(CC)C(=O)CCC(=O)NCCCN(CCCNC(=O)CCC(=O)N(CC)CC)C(=O)CCC(=O)NCC#CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O" 
XJS SMILES           CACTVS               3.370 "CCN(CC)C(=O)CCC(=O)NCCCN(CCCNC(=O)CCC(=O)N(CC)CC)C(=O)CCC(=O)NCC#CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O" 
XJS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCN(CC)C(=O)CCC(=O)NCCCN(CCCNC(=O)CCC(=O)N(CC)CC)C(=O)CCC(=O)NCC#CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O" 
XJS SMILES           "OpenEye OEToolkits" 1.7.0 "CCN(CC)C(=O)CCC(=O)NCCCN(CCCNC(=O)CCC(=O)N(CC)CC)C(=O)CCC(=O)NCC#CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O" 
XJS InChI            InChI                1.03  
;InChI=1S/C38H63N8O20P3/c1-5-43(6-2)33(51)16-13-31(49)40-20-10-22-45(23-11-21-41-32(50)14-17-34(52)44(7-3)8-4)35(53)18-15-30(48)39-19-9-12-27-25-46(38(55)42-37(27)54)36-24-28(47)29(64-36)26-63-68(59,60)66-69(61,62)65-67(56,57)58/h25,28-29,36,47H,5-8,10-11,13-24,26H2,1-4H3,(H,39,48)(H,40,49)(H,41,50)(H,59,60)(H,61,62)(H,42,54,55)(H2,56,57,58)/t28-,29+,36+/m0/s1
;
XJS InChIKey         InChI                1.03  FRKZJUQJYOJKOB-CMUUVTEDSA-N 
# 
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 
XJS "SYSTEMATIC NAME" ACDLabs              12.01 
;2'-deoxy-5-[12-(3-{[4-(diethylamino)-4-oxobutanoyl]amino}propyl)-3-ethyl-4,7,13,16-tetraoxo-3,8,12,17-tetraazaicos-19-yn-20-yl]uridine 5'-(tetrahydrogen triphosphate)
;
XJS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 
"[[(2R,3S,5R)-5-[5-[3-[[4-[bis[3-[[4-(diethylamino)-4-oxo-butanoyl]amino]propyl]amino]-4-oxo-butanoyl]amino]prop-1-ynyl]-2,4-dioxo-pyrimidin-1-yl]-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono 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 
XJS "Create component"  2010-09-20 RCSB 
XJS "Modify descriptor" 2011-06-04 RCSB 
# 
