data_OXT
# 
_chem_comp.id                                    OXT 
_chem_comp.name                                  
;3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-{(1R,11R,15S,17R)-19-[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]-1,11,15,17-TETRAHYDROXY-12,12-DIMETHYL-15,17-DIOXIDO-6,10-DIOXO-14,16,18-TRIOXA-2-THIA-5,9-DIAZA-15,17-DIPHOSPHANONADEC-1-YL}-5-(2-{[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-4-METHYL-1,3-THIAZOL-3-IUM 
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H55 N11 O24 P5 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2007-02-26 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        1220.859 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OXT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
OXT O71    O71  O 0 1 N N N 86.254 -21.607 -3.439 -4.769 -0.114 1.031  O71    OXT 1   
OXT "P3'"  P3*  P 0 1 N N N 86.595 -22.724 -2.480 -3.784 0.954  1.406  "P3'"  OXT 2   
OXT O81    O81  O 0 1 N N N 86.348 -24.122 -3.007 -4.427 2.399  1.746  O81    OXT 3   
OXT O91    O91  O 0 1 N N N 87.920 -22.534 -1.776 -2.889 0.629  2.713  O91    OXT 4   
OXT "O3'"  O3*  O 0 1 N N N 85.529 -22.570 -1.283 -2.668 1.282  0.288  "O3'"  OXT 5   
OXT "C3'"  C3*  C 0 1 N N S 84.115 -22.626 -1.472 -1.808 0.240  -0.121 "C3'"  OXT 6   
OXT "C2'"  C2*  C 0 1 N N R 83.578 -23.990 -1.064 -2.539 -0.945 -0.724 "C2'"  OXT 7   
OXT "O2'"  O2*  O 0 1 N N N 84.441 -25.048 -1.480 -3.657 -0.521 -1.502 "O2'"  OXT 8   
OXT "C1'"  C1*  C 0 1 N N R 83.528 -23.856 0.454  -1.486 -1.559 -1.648 "C1'"  OXT 9   
OXT N92    N92  N 0 1 Y N N 82.501 -24.659 1.163  -0.864 -2.769 -1.106 N92    OXT 10  
OXT C77    C77  C 0 1 Y N N 82.737 -25.315 2.305  -1.247 -4.061 -1.334 C77    OXT 11  
OXT N32    N32  N 0 1 Y N N 83.857 -25.469 3.067  -2.266 -4.490 -2.093 N32    OXT 12  
OXT C22    C22  C 0 1 Y N N 83.820 -26.208 4.186  -2.334 -5.839 -2.075 C22    OXT 13  
OXT N12    N12  N 0 1 Y N N 82.681 -26.810 4.574  -1.541 -6.720 -1.420 N12    OXT 14  
OXT C62    C62  C 0 1 Y N N 81.542 -26.687 3.854  -0.530 -6.217 -0.671 C62    OXT 15  
OXT N62    N62  N 0 1 N N N 80.411 -27.303 4.268  0.327  -7.080 0.032  N62    OXT 16  
OXT C52    C52  C 0 1 Y N N 81.552 -25.925 2.686  -0.357 -4.838 -0.609 C52    OXT 17  
OXT N72    N72  N 0 1 Y N N 80.621 -25.613 1.757  0.553  -4.048 0.048  N72    OXT 18  
OXT C82    C82  C 0 1 Y N N 81.210 -24.825 0.830  0.222  -2.814 -0.270 C82    OXT 19  
OXT "O4'"  O4*  O 0 1 N N N 83.234 -22.479 0.699  -0.471 -0.559 -1.878 "O4'"  OXT 20  
OXT "C4'"  C4*  C 0 1 N N R 83.546 -21.674 -0.439 -0.892 0.665  -1.255 "C4'"  OXT 21  
OXT "C5'"  C5*  C 0 1 N N N 82.316 -20.902 -0.915 0.322  1.450  -0.790 "C5'"  OXT 22  
OXT "O5'"  O5*  O 0 1 N N N 81.311 -21.783 -1.411 1.113  1.787  -1.917 "O5'"  OXT 23  
OXT P13    P13  P 0 1 N N S 80.300 -21.284 -2.562 2.480  2.631  -1.723 P13    OXT 24  
OXT O13    O13  O 0 1 N N N 79.539 -20.088 -2.036 2.039  3.943  -0.885 O13    OXT 25  
OXT O23    O23  O 0 1 N N N 79.533 -22.489 -3.040 3.230  2.928  -2.989 O23    OXT 26  
OXT O33    O33  O 0 1 N N N 81.330 -20.868 -3.736 3.300  1.748  -0.645 O33    OXT 27  
OXT P23    P23  P 0 1 N N R 81.649 -19.388 -4.298 3.933  0.264  -0.750 P23    OXT 28  
OXT O43    O43  O 0 1 N N N 83.029 -19.447 -4.913 5.105  0.434  -1.851 O43    OXT 29  
OXT O53    O53  O 0 1 N N N 81.347 -18.333 -3.259 2.946  -0.829 -1.038 O53    OXT 30  
OXT O63    O63  O 0 1 N N N 80.586 -19.288 -5.505 4.717  0.166  0.658  O63    OXT 31  
OXT C32    C32  C 0 1 N N N 80.453 -18.107 -6.294 3.952  0.178  1.859  C32    OXT 32  
OXT C31    C31  C 0 1 N N N 78.995 -17.658 -6.327 4.867  0.076  3.103  C31    OXT 33  
OXT C33    C33  C 0 1 N N N 78.156 -18.751 -6.980 5.656  -1.254 3.034  C33    OXT 34  
OXT C34    C34  C 0 1 N N N 78.904 -16.378 -7.148 5.895  1.225  3.089  C34    OXT 35  
OXT C30    C30  C 0 1 N N R 78.504 -17.431 -4.882 4.033  0.089  4.418  C30    OXT 36  
OXT O30    O30  O 0 1 N N N 79.433 -16.638 -4.118 4.905  -0.001 5.541  O30    OXT 37  
OXT C94    C94  C 0 1 N N N 77.139 -16.794 -4.792 3.198  1.352  4.619  C94    OXT 38  
OXT O94    O94  O 0 1 N N N 76.135 -17.436 -5.067 3.654  2.363  5.150  O94    OXT 39  
OXT N84    N84  N 0 1 N N N 77.096 -15.528 -4.381 1.911  1.229  4.121  N84    OXT 40  
OXT C74    C74  C 0 1 N N N 75.898 -14.724 -4.213 0.942  2.300  4.171  C74    OXT 41  
OXT C64    C64  C 0 1 N N N 76.380 -13.300 -3.986 1.047  3.150  2.912  C64    OXT 42  
OXT C54    C54  C 0 1 N N N 75.162 -12.415 -3.886 0.063  4.306  2.908  C54    OXT 43  
OXT O54    O54  O 0 1 N N N 74.259 -12.493 -4.708 -0.726 4.521  3.824  O54    OXT 44  
OXT N44    N44  N 0 1 N N N 75.146 -11.570 -2.858 0.175  5.067  1.753  N44    OXT 45  
OXT C35    C35  C 0 1 N N N 74.102 -10.619 -2.509 -0.647 6.226  1.496  C35    OXT 46  
OXT C25    C25  C 0 1 N N N 74.302 -9.426  -3.423 -0.035 7.519  2.018  C25    OXT 47  
OXT S15    S15  S 0 1 N N N 75.772 -8.633  -2.922 1.601  7.846  1.294  S15    OXT 48  
OXT C40    C40  C 0 1 N N R 75.044 -7.056  -3.133 1.988  9.416  2.136  C40    OXT 49  
OXT O41    O41  O 0 1 N N N 74.245 -7.239  -4.307 2.010  9.237  3.551  O41    OXT 50  
OXT C42    C42  C 0 1 Y N N 74.221 -6.371  -2.032 3.330  9.981  1.743  C42    OXT 51  
OXT N43    N43  N 1 1 Y N N 73.720 -5.098  -1.968 3.519  11.153 1.226  N43    OXT 52  
OXT C71    C71  C 0 1 N N N 73.443 -4.292  -3.171 2.446  12.084 0.959  C71    OXT 53  
OXT C51    C51  C 0 1 Y N N 71.954 -4.201  -3.451 1.921  11.865 -0.434 C51    OXT 54  
OXT C41    C41  C 0 1 Y N N 71.221 -5.296  -3.890 0.899  12.604 -0.970 C41    OXT 55  
OXT N41    N41  N 0 1 N N N 71.816 -6.494  -4.091 0.305  13.621 -0.183 N41    OXT 56  
OXT N31    N31  N 0 1 Y N N 69.889 -5.176  -4.118 0.426  12.411 -2.218 N31    OXT 57  
OXT C21    C21  C 0 1 Y N N 69.268 -3.987  -3.938 1.035  11.429 -2.911 C21    OXT 58  
OXT CM2    CM2  C 0 1 N N N 67.788 -3.852  -4.197 0.540  11.186 -4.297 CM2    OXT 59  
OXT N11    N11  N 0 1 Y N N 69.970 -2.914  -3.510 2.044  10.645 -2.487 N11    OXT 60  
OXT C61    C61  C 0 1 Y N N 71.289 -2.991  -3.270 2.467  10.892 -1.230 C61    OXT 61  
OXT C47    C47  C 0 1 Y N N 73.488 -4.651  -0.691 4.839  11.435 0.955  C47    OXT 62  
OXT CM4    CM4  C 0 1 N N N 72.930 -3.299  -0.299 5.169  12.742 0.367  CM4    OXT 63  
OXT S16    S16  S 0 1 Y N N 74.462 -7.072  -0.453 4.758  9.099  1.953  S16    OXT 64  
OXT C56    C56  C 0 1 Y N N 73.861 -5.657  0.337  5.674  10.399 1.298  C56    OXT 65  
OXT C66    C66  C 0 1 N N N 73.771 -5.623  1.844  7.142  10.284 1.180  C66    OXT 66  
OXT C76    C76  C 0 1 N N N 74.967 -6.241  2.547  7.608  9.692  -0.159 C76    OXT 67  
OXT O76    O76  O 0 1 N N N 74.794 -5.996  3.938  7.187  10.536 -1.223 O76    OXT 68  
OXT PA     PA   P 0 1 N N S 74.010 -6.999  4.922  7.547  10.146 -2.749 PA     OXT 69  
OXT O1A    O1A  O 0 1 N N N 73.900 -6.295  6.247  7.046  11.118 -3.778 O1A    OXT 70  
OXT O2A    O2A  O 0 1 N N N 72.715 -7.458  4.293  9.152  9.945  -2.748 O2A    OXT 71  
OXT O3A    O3A  O 0 1 N N N 74.993 -8.284  5.041  6.985  8.641  -2.930 O3A    OXT 72  
OXT PB     PB   P 0 1 N N N 76.376 -8.369  5.888  5.476  8.065  -2.917 PB     OXT 73  
OXT O1B    O1B  O 0 1 N N N 77.444 -8.519  4.835  4.726  8.303  -1.639 O1B    OXT 74  
OXT O2B    O2B  O 0 1 N N N 76.207 -9.614  6.723  5.673  6.512  -3.321 O2B    OXT 75  
OXT O3B    O3B  O 0 1 N N N 76.453 -7.090  6.686  4.814  8.719  -4.238 O3B    OXT 76  
OXT H81    H81  H 0 1 N N N 86.562 -24.824 -2.404 -5.185 2.446  2.367  H81    OXT 77  
OXT H91    H91  H 0 1 N N N 88.134 -23.236 -1.173 -3.334 0.304  3.525  H91    OXT 78  
OXT "H3'"  H3*  H 0 1 N N N 83.858 -22.401 -2.533 -1.216 -0.094 0.741  "H3'"  OXT 79  
OXT "H2'"  H2*  H 0 1 N N N 82.597 -24.248 -1.527 -2.922 -1.634 0.035  "H2'"  OXT 80  
OXT "H4'"  H4*  H 0 1 N N N 84.295 -20.880 -0.212 -1.432 1.263  -1.999 "H4'"  OXT 81  
OXT HA     HA   H 0 1 N N N 84.106 -25.900 -1.225 -3.857 -1.234 -2.133 HA     OXT 82  
OXT "H1'"  H1*  H 0 1 N N N 84.502 -24.233 0.844  -1.899 -1.859 -2.616 "H1'"  OXT 83  
OXT H82    H82  H 0 1 N N N 80.717 -24.388 -0.055 0.725  -1.920 0.070  H82    OXT 84  
OXT H22    H22  H 0 1 N N N 84.734 -26.322 4.793  -3.132 -6.276 -2.666 H22    OXT 85  
OXT H621   1H62 H 0 0 N N N 80.069 -27.886 3.504  1.294  -7.134 -0.228 H621   OXT 86  
OXT H622   2H62 H 0 0 N N N 80.404 -27.860 5.122  -0.055 -7.700 0.721  H622   OXT 87  
OXT "H5'1" 1H5* H 0 0 N N N 82.587 -20.125 -1.668 0.926  0.850  -0.103 "H5'1" OXT 88  
OXT "H5'2" 2H5* H 0 0 N N N 81.917 -20.235 -0.116 0.014  2.371  -0.287 "H5'2" OXT 89  
OXT H13    H13  H 0 1 N N N 78.943 -19.794 -2.715 2.697  4.655  -0.739 H13    OXT 90  
OXT H43    H43  H 0 1 N N N 83.217 -18.576 -5.244 4.864  0.472  -2.801 H43    OXT 91  
OXT H321   1H32 H 0 0 N N N 80.871 -18.241 -7.319 3.375  1.109  1.871  H321   OXT 92  
OXT H322   2H32 H 0 0 N N N 81.132 -17.294 -5.945 3.249  -0.661 1.816  H322   OXT 93  
OXT H331   1H33 H 0 0 N N N 78.285 -19.741 -6.482 6.277  -1.388 3.927  H331   OXT 94  
OXT H332   2H33 H 0 0 N N N 78.537 -19.034 -7.989 6.323  -1.284 2.165  H332   OXT 95  
OXT H333   3H33 H 0 0 N N N 77.091 -18.423 -7.004 4.985  -2.116 2.961  H333   OXT 96  
OXT H341   1H34 H 0 0 N N N 79.341 -16.491 -8.168 6.582  1.139  2.240  H341   OXT 97  
OXT H342   2H34 H 0 0 N N N 79.590 -15.581 -6.776 6.503  1.221  4.001  H342   OXT 98  
OXT H343   3H34 H 0 0 N N N 77.839 -16.050 -7.172 5.407  2.202  3.009  H343   OXT 99  
OXT H30    H30  H 0 1 N N N 78.431 -18.457 -4.451 3.374  -0.788 4.450  H30    OXT 100 
OXT HB     HB   H 0 1 N N N 79.131 -16.498 -3.228 5.260  0.889  5.687  HB     OXT 101 
OXT H84    H84  H 0 1 N N N 78.025 -15.156 -4.185 1.630  0.363  3.672  H84    OXT 102 
OXT H741   1H74 H 0 0 N N N 75.220 -15.098 -3.411 -0.063 1.874  4.265  H741   OXT 103 
OXT H742   2H74 H 0 0 N N N 75.175 -14.820 -5.056 1.122  2.910  5.063  H742   OXT 104 
OXT H641   1H64 H 0 0 N N N 77.102 -12.957 -4.763 0.858  2.532  2.025  H641   OXT 105 
OXT H642   2H64 H 0 0 N N N 77.057 -13.207 -3.105 2.061  3.558  2.817  H642   OXT 106 
OXT H44    H44  H 0 1 N N N 75.994 -11.657 -2.298 0.865  4.797  1.058  H44    OXT 107 
OXT H351   1H35 H 0 0 N N N 74.087 -10.353 -1.426 -0.762 6.292  0.408  H351   OXT 108 
OXT H352   2H35 H 0 0 N N N 73.074 -11.049 -2.557 -1.638 6.040  1.924  H352   OXT 109 
OXT H251   1H25 H 0 0 N N N 73.422 -8.741  -3.446 -0.685 8.373  1.805  H251   OXT 110 
OXT H252   2H25 H 0 0 N N N 74.300 -9.699  -4.504 0.091  7.451  3.103  H252   OXT 111 
OXT H40    H40  H 0 1 N N N 75.889 -6.329  -3.155 1.182  10.127 1.928  H40    OXT 112 
OXT H41    H41  H 0 1 N N N 73.850 -6.383  -4.422 1.427  9.918  3.926  H41    OXT 113 
OXT H711   1H71 H 0 0 N N N 74.001 -4.676  -4.056 2.814  13.110 1.081  H711   OXT 114 
OXT H712   2H71 H 0 0 N N N 73.907 -3.280  -3.099 1.651  11.949 1.702  H712   OXT 115 
OXT H61    H61  H 0 1 N N N 71.814 -2.082  -2.932 3.280  10.257 -0.891 H61    OXT 116 
OXT H411   1H41 H 0 0 N N N 72.297 -6.758  -3.231 0.169  14.523 -0.585 H411   OXT 117 
OXT H412   2H41 H 0 0 N N N 71.278 -7.298  -4.413 0.124  13.440 0.781  H412   OXT 118 
OXT HM21   1HM2 H 0 0 N N N 67.255 -4.621  -3.590 -0.168 11.970 -4.593 HM21   OXT 119 
OXT HM22   2HM2 H 0 0 N N N 67.581 -4.201  -5.235 1.367  11.174 -5.019 HM22   OXT 120 
OXT HM23   3HM2 H 0 0 N N N 67.276 -2.872  -4.049 0.035  10.214 -4.375 HM23   OXT 121 
OXT HM41   1HM4 H 0 0 N N N 71.966 -3.188  -0.848 6.083  12.687 -0.250 HM41   OXT 122 
OXT HM42   2HM4 H 0 0 N N N 73.588 -2.538  -0.781 4.358  13.128 -0.278 HM42   OXT 123 
OXT HM43   3HM4 H 0 0 N N N 72.742 -2.936  0.738  5.336  13.518 1.136  HM43   OXT 124 
OXT H661   1H66 H 0 0 N N N 72.824 -6.099  2.191  7.624  11.271 1.313  H661   OXT 125 
OXT H662   2H66 H 0 0 N N N 73.601 -4.581  2.203  7.544  9.648  1.990  H662   OXT 126 
OXT H761   1H76 H 0 0 N N N 75.945 -5.877  2.154  8.701  9.630  -0.193 H761   OXT 127 
OXT H762   2H76 H 0 0 N N N 75.111 -7.320  2.304  7.194  8.691  -0.316 H762   OXT 128 
OXT H2A    H2A  H 0 1 N N N 72.252 -8.050  4.874  9.730  10.737 -2.790 H2A    OXT 129 
OXT H2B    H2B  H 0 1 N N N 77.016 -9.664  7.219  4.896  5.914  -3.298 H2B    OXT 130 
OXT H3B    H3B  H 0 1 N N N 77.262 -7.140  7.181  3.859  8.577  -4.411 H3B    OXT 131 
# 
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 
OXT "C5'" "H5'2" SING N N 1   
OXT O13   H13    SING N N 2   
OXT O43   H43    SING N N 3   
OXT C32   H321   SING N N 4   
OXT C32   H322   SING N N 5   
OXT C33   H331   SING N N 6   
OXT C33   H332   SING N N 7   
OXT C33   H333   SING N N 8   
OXT C34   H341   SING N N 9   
OXT C34   H342   SING N N 10  
OXT C34   H343   SING N N 11  
OXT C30   H30    SING N N 12  
OXT O30   HB     SING N N 13  
OXT N84   H84    SING N N 14  
OXT C74   H741   SING N N 15  
OXT C74   H742   SING N N 16  
OXT C64   H641   SING N N 17  
OXT C64   H642   SING N N 18  
OXT N44   H44    SING N N 19  
OXT C35   H351   SING N N 20  
OXT C35   H352   SING N N 21  
OXT C25   H251   SING N N 22  
OXT C25   H252   SING N N 23  
OXT C40   H40    SING N N 24  
OXT O41   H41    SING N N 25  
OXT C71   H711   SING N N 26  
OXT C71   H712   SING N N 27  
OXT C61   H61    SING N N 28  
OXT N41   H411   SING N N 29  
OXT N41   H412   SING N N 30  
OXT CM2   HM21   SING N N 31  
OXT CM2   HM22   SING N N 32  
OXT CM2   HM23   SING N N 33  
OXT CM4   HM41   SING N N 34  
OXT CM4   HM42   SING N N 35  
OXT CM4   HM43   SING N N 36  
OXT C66   H661   SING N N 37  
OXT C66   H662   SING N N 38  
OXT C76   H761   SING N N 39  
OXT C76   H762   SING N N 40  
OXT O2A   H2A    SING N N 41  
OXT O2B   H2B    SING N N 42  
OXT O3B   H3B    SING N N 43  
OXT O71   "P3'"  DOUB N N 44  
OXT "P3'" O81    SING N N 45  
OXT "P3'" O91    SING N N 46  
OXT "P3'" "O3'"  SING N N 47  
OXT "O3'" "C3'"  SING N N 48  
OXT "C3'" "C2'"  SING N N 49  
OXT "C2'" "O2'"  SING N N 50  
OXT "C2'" "C1'"  SING N N 51  
OXT "C1'" N92    SING N N 52  
OXT N92   C77    SING Y N 53  
OXT C77   N32    SING Y N 54  
OXT N32   C22    DOUB Y N 55  
OXT C22   N12    SING Y N 56  
OXT N12   C62    DOUB Y N 57  
OXT C62   N62    SING N N 58  
OXT C77   C52    DOUB Y N 59  
OXT C62   C52    SING Y N 60  
OXT C52   N72    SING Y N 61  
OXT N92   C82    SING Y N 62  
OXT N72   C82    DOUB Y N 63  
OXT "C1'" "O4'"  SING N N 64  
OXT "C3'" "C4'"  SING N N 65  
OXT "O4'" "C4'"  SING N N 66  
OXT "C4'" "C5'"  SING N N 67  
OXT "C5'" "O5'"  SING N N 68  
OXT "O5'" P13    SING N N 69  
OXT P13   O13    SING N N 70  
OXT P13   O23    DOUB N N 71  
OXT P13   O33    SING N N 72  
OXT O33   P23    SING N N 73  
OXT P23   O43    SING N N 74  
OXT P23   O53    DOUB N N 75  
OXT P23   O63    SING N N 76  
OXT O63   C32    SING N N 77  
OXT C32   C31    SING N N 78  
OXT C31   C33    SING N N 79  
OXT C31   C34    SING N N 80  
OXT C31   C30    SING N N 81  
OXT C30   O30    SING N N 82  
OXT C30   C94    SING N N 83  
OXT C94   O94    DOUB N N 84  
OXT C94   N84    SING N N 85  
OXT N84   C74    SING N N 86  
OXT C74   C64    SING N N 87  
OXT C64   C54    SING N N 88  
OXT C54   O54    DOUB N N 89  
OXT C54   N44    SING N N 90  
OXT N44   C35    SING N N 91  
OXT C35   C25    SING N N 92  
OXT C25   S15    SING N N 93  
OXT S15   C40    SING N N 94  
OXT C40   O41    SING N N 95  
OXT C40   C42    SING N N 96  
OXT C42   N43    DOUB Y N 97  
OXT N43   C71    SING N N 98  
OXT C71   C51    SING N N 99  
OXT C51   C41    SING Y N 100 
OXT C41   N41    SING N N 101 
OXT C41   N31    DOUB Y N 102 
OXT N31   C21    SING Y N 103 
OXT C21   CM2    SING N N 104 
OXT C21   N11    DOUB Y N 105 
OXT C51   C61    DOUB Y N 106 
OXT N11   C61    SING Y N 107 
OXT N43   C47    SING Y N 108 
OXT C47   CM4    SING N N 109 
OXT C42   S16    SING Y N 110 
OXT C47   C56    DOUB Y N 111 
OXT S16   C56    SING Y N 112 
OXT C56   C66    SING N N 113 
OXT C66   C76    SING N N 114 
OXT C76   O76    SING N N 115 
OXT O76   PA     SING N N 116 
OXT PA    O1A    DOUB N N 117 
OXT PA    O2A    SING N N 118 
OXT PA    O3A    SING N N 119 
OXT O3A   PB     SING N N 120 
OXT PB    O1B    DOUB N N 121 
OXT PB    O2B    SING N N 122 
OXT PB    O3B    SING N N 123 
OXT O81   H81    SING N N 124 
OXT O91   H91    SING N N 125 
OXT "C3'" "H3'"  SING N N 126 
OXT "C2'" "H2'"  SING N N 127 
OXT "C4'" "H4'"  SING N N 128 
OXT "O2'" HA     SING N N 129 
OXT "C1'" "H1'"  SING N N 130 
OXT C82   H82    SING N N 131 
OXT C22   H22    SING N N 132 
OXT N62   H621   SING N N 133 
OXT N62   H622   SING N N 134 
OXT "C5'" "H5'1" SING N N 135 
# 
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 
OXT SMILES           ACDLabs              10.04 O=P(O)(O)OC1C(O)C(OC1COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(O)c2sc(c([n+]2Cc3cnc(nc3N)C)C)CCOP(=O)(O)OP(=O)(O)O)n4c5ncnc(N)c5nc4 
OXT InChI            InChI                1.02b 
;InChI=1/C34H54N11O24P5S2/c1-17-21(6-9-63-72(57,58)68-71(54,55)56)76-32(44(17)12-19-11-39-18(2)43-27(19)35)33(50)75-10-8-37-22(46)5-7-38-30(49)26(48)34(3,4)14-65-74(61,62)69-73(59,60)64-13-20-25(67-70(51,52)53)24(47)31(66-20)45-16-42-23-28(36)40-15-41-29(23)45/h11,15-16,20,24-26,31,33,47-48,50H,5-10,12-14H2,1-4H3,(H12-,35,36,37,38,39,40,41,43,46,49,51,52,53,54,55,56,57,58,59,60,61,62)/p+1/t20-,24-,25-,26+,31-,33-/m1/s1/fC34H55N11O24P5S2/h37-38,51-52,54-55,57,59,61H,35-36H2/q+1
;
OXT InChIKey         InChI                1.02b YQBMKRANULMYDX-OEZAHVJDDR 
OXT SMILES_CANONICAL CACTVS               3.341 Cc1ncc(C[n+]2c(C)c(CCO[P@](O)(=O)O[P](O)(O)=O)sc2[C@H](O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O[P](O)(O)=O)n4cnc5c(N)ncnc45)c(N)n1 
OXT SMILES           CACTVS               3.341 Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[CH](O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O[P](O)(O)=O)n4cnc5c(N)ncnc45)c(N)n1 
OXT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@H](O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)OP(=O)(O)O)O)CCO[P@@](=O)(O)OP(=O)(O)O 
OXT SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)OP(=O)(O)O)O)CCOP(=O)(O)OP(=O)(O)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 
OXT "SYSTEMATIC NAME" ACDLabs              10.04 
;3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(1R,11R,15S,17R)-19-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-1,11,15,17-tetrahydroxy-12,12-dimethyl-15,17-dioxido-6,10-dioxo-14,16,18-trioxa-2-thia-5,9-diaza-15,17-diphosphanonadec-1-yl}-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium (non-preferred name)
;
OXT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;[[(3R)-4-[[3-[2-[(R)-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-5-[2-(hydroxy-phosphonooxy-phosphoryl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-2-yl]-hydroxy-methyl]sulfanylethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate
;
# 
