data_01K
# 
_chem_comp.id                                    01K 
_chem_comp.name                                  
"[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-carbamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thia-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate"
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H53 N10 O19 P3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "Lysine-COENZYME A derivative" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-12-13 
_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                        994.794 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     01K 
_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        3BIY 
_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 
01K O1   O1   O 0 1 N N N -16.465 11.434 3.320  -4.153  0.373  2.105  O1   01K 1   
01K P2   P2   P 0 1 N N R -16.039 11.287 1.911  -5.468  1.231  1.750  P2   01K 2   
01K O3   O3   O 0 1 N N N -14.415 11.409 1.884  -5.069  2.440  0.764  O3   01K 3   
01K P4   P4   P 0 1 N N R -13.443 11.659 0.651  -4.315  3.848  0.969  P4   01K 4   
01K O5   O5   O 0 1 N N N -13.738 13.122 0.101  -3.878  4.436  -0.465 O5   01K 5   
01K C6   C6   C 0 1 N N N -13.854 14.217 1.004  -3.097  5.623  -0.614 C6   01K 6   
01K C7   C7   C 0 1 N N N -14.196 15.507 0.250  -2.862  5.896  -2.101 C7   01K 7   
01K C8   C8   C 0 1 N N N -14.483 16.581 1.311  -2.118  4.715  -2.726 C8   01K 8   
01K C9   C9   C 0 1 N N N -12.989 15.910 -0.621 -4.209  6.080  -2.804 C9   01K 9   
01K C10  C10  C 0 1 N N R -15.428 15.228 -0.665 -2.026  7.168  -2.260 C10  01K 10  
01K O11  O11  O 0 1 N N N -16.539 14.735 0.114  -2.777  8.292  -1.798 O11  01K 11  
01K C12  C12  C 0 1 N N N -15.895 16.463 -1.443 -0.761  7.041  -1.452 C12  01K 12  
01K N13  N13  N 0 1 N N N -17.014 17.022 -0.973 0.184   6.151  -1.814 N13  01K 13  
01K C14  C14  C 0 1 N N N -17.664 18.181 -1.619 1.370   5.959  -0.975 C14  01K 14  
01K C15  C15  C 0 1 N N N -16.917 19.449 -1.239 2.277   4.902  -1.607 C15  01K 15  
01K C16  C16  C 0 1 N N N -16.913 19.705 0.277  3.496   4.705  -0.744 C16  01K 16  
01K N17  N17  N 0 1 N N N -16.092 20.656 0.642  4.441   3.815  -1.107 N17  01K 17  
01K C18  C18  C 0 1 N N N -16.074 21.086 2.048  5.627   3.623  -0.267 C18  01K 18  
01K C19  C19  C 0 1 N N N -14.729 21.151 2.626  6.534   2.566  -0.900 C19  01K 19  
01K S20  S20  S 0 1 N N N -14.973 22.115 4.165  8.002   2.328  0.139  S20  01K 20  
01K C21  C21  C 0 1 N N N -13.892 23.505 3.639  8.937   1.061  -0.761 C21  01K 21  
01K C22  C22  C 0 1 N N N -14.693 24.389 2.696  10.207  0.748  -0.012 C22  01K 22  
01K NZ   NZ   N 0 1 N N N -15.455 25.275 3.317  11.066  -0.171 -0.496 NZ   01K 23  
01K CE   CE   C 0 1 N N N -16.291 26.178 2.526  12.300  -0.475 0.232  CE   01K 24  
01K CD   CD   C 0 1 N N N -17.329 26.813 3.413  13.090  -1.544 -0.526 CD   01K 25  
01K CG   CG   C 0 1 N N N -18.267 27.604 2.517  14.379  -1.862 0.234  CG   01K 26  
01K CB   CB   C 0 1 N N N -19.471 28.036 3.316  15.168  -2.930 -0.525 CB   01K 27  
01K CA   CA   C 0 1 N N R -20.738 28.043 2.463  16.458  -3.248 0.235  CA   01K 28  
01K N    N    N 0 1 N N N -21.924 28.503 3.231  16.126  -3.855 1.527  N    01K 29  
01K C    C    C 0 1 N N N -20.573 28.697 1.074  17.293  -4.208 -0.571 C    01K 30  
01K O    O    O 0 1 N N N -21.191 28.233 0.131  17.583  -5.293 -0.112 O    01K 31  
01K O33  O33  O 0 1 N N N -17.640 19.122 1.077  3.627   5.346  0.276  O33  01K 32  
01K O34  O34  O 0 1 N N N -15.272 16.855 -2.424 -0.593  7.740  -0.475 O34  01K 33  
01K O35  O35  O 0 1 N N N -13.836 10.717 -0.418 -3.112  3.646  1.807  O35  01K 34  
01K O36  O36  O 0 1 N N N -12.077 11.578 1.204  -5.308  4.887  1.695  O36  01K 35  
01K O37  O37  O 0 1 N N N -16.672 12.166 0.891  -6.049  1.781  2.995  O37  01K 36  
01K O38  O38  O 0 1 N N N -16.255 9.822  1.450  -6.549  0.283  1.026  O38  01K 37  
01K C40  C40  C 0 1 N N R -16.787 7.584  2.158  -8.146  -1.504 0.713  C40  01K 38  
01K C41  C41  C 0 1 N N S -17.195 7.183  0.744  -8.909  -2.627 1.440  C41  01K 39  
01K O45  O45  O 0 1 N N N -16.783 3.344  0.763  -12.711 -1.803 2.330  O45  01K 40  
01K O46  O46  O 0 1 N N N -14.918 5.156  0.907  -11.219 -3.582 3.564  O46  01K 41  
01K C54  C54  C 0 1 Y N N -21.258 8.871  2.579  -7.619  -5.293 -2.227 C54  01K 42  
01K C63  C63  C 0 1 N N N -22.049 30.867 2.438  16.651  -4.388 3.885  C63  01K 43  
01K C61  C61  C 0 1 N N N -22.558 29.682 3.263  16.992  -3.764 2.556  C61  01K 44  
01K O62  O62  O 0 1 N N N -23.550 29.838 3.965  18.045  -3.181 2.413  O62  01K 45  
01K N64  N64  N 0 1 N N N -19.754 29.745 0.971  17.718  -3.862 -1.803 N64  01K 46  
01K O32  O32  O 0 1 N N N -14.646 24.252 1.475  10.457  1.323  1.026  O32  01K 47  
01K C39  C39  C 0 1 N N N -15.742 8.713  2.172  -7.179  -0.820 1.681  C39  01K 48  
01K O60  O60  O 0 1 N N N -17.954 8.114  2.819  -7.411  -2.113 -0.362 O60  01K 49  
01K O42  O42  O 0 1 N N N -17.481 5.764  0.771  -10.316 -2.377 1.409  O42  01K 50  
01K P43  P43  P 0 1 N N N -16.270 4.767  0.390  -11.205 -2.200 2.740  P43  01K 51  
01K O44  O44  O 0 1 N N N -16.398 4.889  -1.216 -10.625 -1.130 3.581  O44  01K 52  
01K C47  C47  C 0 1 N N R -18.479 7.959  0.527  -8.568  -3.903 0.633  C47  01K 53  
01K O48  O48  O 0 1 N N N -19.347 7.250  -0.366 -9.721  -4.733 0.478  O48  01K 54  
01K C49  C49  C 0 1 N N R -19.069 7.893  1.960  -8.122  -3.315 -0.730 C49  01K 55  
01K N50  N50  N 0 1 Y N N -20.022 9.005  2.130  -7.232  -4.247 -1.428 N50  01K 56  
01K C51  C51  C 0 1 Y N N -19.814 10.314 1.858  -5.870  -4.235 -1.401 C51  01K 57  
01K N52  N52  N 0 1 Y N N -20.938 11.003 2.120  -5.402  -5.204 -2.132 N52  01K 58  
01K C53  C53  C 0 1 Y N N -21.842 10.127 2.555  -6.432  -5.895 -2.678 C53  01K 59  
01K N55  N55  N 0 1 Y N N -21.971 7.782  2.961  -8.786  -5.792 -2.622 N55  01K 60  
01K C56  C56  C 0 1 Y N N -23.234 7.954  3.354  -8.833  -6.838 -3.419 C56  01K 61  
01K N57  N57  N 0 1 Y N N -23.822 9.157  3.366  -7.745  -7.441 -3.863 N57  01K 62  
01K C58  C58  C 0 1 Y N N -23.155 10.259 2.972  -6.534  -7.008 -3.530 C58  01K 63  
01K N59  N59  N 0 1 N N N -23.762 11.449 2.968  -5.400  -7.648 -3.998 N59  01K 64  
01K HO1  HO1  H 0 1 N N N -15.699 11.466 3.881  -3.719  -0.019 1.335  HO1  01K 65  
01K H6   H6   H 0 1 N N N -14.653 14.002 1.729  -3.627  6.465  -0.169 H6   01K 66  
01K H6A  H6A  H 0 1 N N N -12.893 14.353 1.521  -2.138  5.492  -0.113 H6A  01K 67  
01K H8   H8   H 0 1 N N N -14.552 16.109 2.302  -2.760  3.834  -2.714 H8   01K 68  
01K H8A  H8A  H 0 1 N N N -13.669 17.321 1.313  -1.851  4.956  -3.754 H8A  01K 69  
01K H8B  H8B  H 0 1 N N N -15.434 17.082 1.077  -1.213  4.512  -2.153 H8B  01K 70  
01K H9   H9   H 0 1 N N N -13.308 16.006 -1.669 -4.713  6.958  -2.400 H9   01K 71  
01K H9A  H9A  H 0 1 N N N -12.589 16.873 -0.270 -4.045  6.215  -3.873 H9A  01K 72  
01K H9B  H9B  H 0 1 N N N -12.208 15.139 -0.545 -4.828  5.198  -2.639 H9B  01K 73  
01K H10  H10  H 0 1 N N N -15.094 14.473 -1.391 -1.773  7.307  -3.311 H10  01K 74  
01K HO11 HO11 H 0 0 N N N -16.269 14.627 1.018  -3.037  8.237  -0.868 HO11 01K 75  
01K HN13 HN13 H 0 0 N N N -17.430 16.639 -0.148 0.080   5.638  -2.630 HN13 01K 76  
01K H14  H14  H 0 1 N N N -17.642 18.054 -2.711 1.913   6.901  -0.892 H14  01K 77  
01K H14A H14A H 0 0 N N N -18.709 18.253 -1.283 1.063   5.628  0.017  H14A 01K 78  
01K H15  H15  H 0 1 N N N -15.875 19.353 -1.577 1.734   3.961  -1.690 H15  01K 79  
01K H15A H15A H 0 0 N N N -17.431 20.295 -1.719 2.584   5.233  -2.599 H15A 01K 80  
01K HN17 HN17 H 0 0 N N N -15.485 21.085 -0.027 4.337   3.302  -1.923 HN17 01K 81  
01K H18  H18  H 0 1 N N N -16.519 22.091 2.104  6.170   4.565  -0.184 H18  01K 82  
01K H18A H18A H 0 0 N N N -16.638 20.337 2.623  5.320   3.292  0.725  H18A 01K 83  
01K H19  H19  H 0 1 N N N -14.331 20.147 2.837  5.991   1.624  -0.983 H19  01K 84  
01K H19A H19A H 0 0 N N N -13.995 21.610 1.947  6.841   2.897  -1.892 H19A 01K 85  
01K H21  H21  H 0 1 N N N -13.571 24.085 4.517  8.335   0.157  -0.847 H21  01K 86  
01K H21A H21A H 0 0 N N N -12.994 23.121 3.133  9.184   1.430  -1.756 H21A 01K 87  
01K HNZ  HNZ  H 0 1 N N N -15.459 25.327 4.316  10.867  -0.631 -1.326 HNZ  01K 88  
01K HE   HE   H 0 1 N N N -15.662 26.962 2.080  12.903  0.429  0.319  HE   01K 89  
01K HEA  HEA  H 0 1 N N N -16.791 25.608 1.729  12.054  -0.844 1.228  HEA  01K 90  
01K HD   HD   H 0 1 N N N -17.888 26.038 3.958  12.487  -2.448 -0.613 HD   01K 91  
01K HDA  HDA  H 0 1 N N N -16.855 27.471 4.156  13.337  -1.175 -1.522 HDA  01K 92  
01K HG   HG   H 0 1 N N N -17.745 28.491 2.129  14.982  -0.957 0.320  HG   01K 93  
01K HGA  HGA  H 0 1 N N N -18.590 26.975 1.674  14.132  -2.230 1.229  HGA  01K 94  
01K HB   HB   H 0 1 N N N -19.611 27.335 4.152  14.566  -3.834 -0.611 HB   01K 95  
01K HBA  HBA  H 0 1 N N N -19.295 29.059 3.681  15.415  -2.562 -1.520 HBA  01K 96  
01K HA   HA   H 0 1 N N N -20.938 26.991 2.209  17.019  -2.328 0.400  HA   01K 97  
01K HN   HN   H 0 1 N N N -22.319 27.808 3.831  15.284  -4.321 1.641  HN   01K 98  
01K HO36 HO36 H 0 0 N N N -11.447 11.561 0.493  -6.119  5.067  1.200  HO36 01K 99  
01K H40  H40  H 0 1 N N N -16.365 6.693  2.646  -8.849  -0.773 0.313  H40  01K 100 
01K H41  H41  H 0 1 N N N -16.442 7.382  -0.033 -8.562  -2.720 2.469  H41  01K 101 
01K HO45 HO45 H 0 0 N N N -16.887 2.827  -0.027 -13.304 -1.680 3.084  HO45 01K 102 
01K HO46 HO46 H 0 0 N N N -14.312 5.238  0.180  -11.587 -4.330 3.073  HO46 01K 103 
01K H63  H63  H 0 1 N N N -21.927 31.744 3.091  16.506  -5.461 3.756  H63  01K 104 
01K H63A H63A H 0 0 N N N -21.080 30.609 1.986  17.465  -4.214 4.588  H63A 01K 105 
01K H63B H63B H 0 0 N N N -22.774 31.099 1.644  15.734  -3.942 4.271  H63B 01K 106 
01K HN64 HN64 H 0 0 N N N -19.359 29.945 1.868  17.486  -2.995 -2.170 HN64 01K 107 
01K HN6A HN6A H 0 0 N N N -19.564 30.251 0.129  18.255  -4.481 -2.322 HN6A 01K 108 
01K H39  H39  H 0 1 N N N -14.812 8.363  1.701  -6.420  -1.534 2.002  H39  01K 109 
01K H39A H39A H 0 0 N N N -15.528 9.010  3.209  -7.729  -0.460 2.550  H39A 01K 110 
01K H47  H47  H 0 1 N N N -18.346 8.965  0.102  -7.754  -4.455 1.104  H47  01K 111 
01K HO48 HO48 H 0 0 N N N -20.181 7.093  0.061  -9.557  -5.544 -0.021 HO48 01K 112 
01K H49  H49  H 0 1 N N N -19.584 6.943  2.165  -8.988  -3.075 -1.347 H49  01K 113 
01K H51  H51  H 0 1 N N N -18.892 10.738 1.489  -5.267  -3.525 -0.854 H51  01K 114 
01K H56  H56  H 0 1 N N N -23.802 7.093  3.674  -9.798  -7.218 -3.720 H56  01K 115 
01K HN59 HN59 H 0 0 N N N -23.914 11.750 3.910  -4.521  -7.329 -3.738 HN59 01K 116 
01K HN5A HN5A H 0 0 N N N -23.186 12.115 2.494  -5.483  -8.415 -4.585 HN5A 01K 117 
# 
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 
01K P2  O1   SING N N 1   
01K O1  HO1  SING N N 2   
01K O37 P2   DOUB N N 3   
01K O38 P2   SING N N 4   
01K O3  P2   SING N N 5   
01K P4  O3   SING N N 6   
01K O35 P4   DOUB N N 7   
01K O5  P4   SING N N 8   
01K P4  O36  SING N N 9   
01K O5  C6   SING N N 10  
01K C7  C6   SING N N 11  
01K C6  H6   SING N N 12  
01K C6  H6A  SING N N 13  
01K C10 C7   SING N N 14  
01K C9  C7   SING N N 15  
01K C7  C8   SING N N 16  
01K C8  H8   SING N N 17  
01K C8  H8A  SING N N 18  
01K C8  H8B  SING N N 19  
01K C9  H9   SING N N 20  
01K C9  H9A  SING N N 21  
01K C9  H9B  SING N N 22  
01K C12 C10  SING N N 23  
01K C10 O11  SING N N 24  
01K C10 H10  SING N N 25  
01K O11 HO11 SING N N 26  
01K O34 C12  DOUB N N 27  
01K C12 N13  SING N N 28  
01K C14 N13  SING N N 29  
01K N13 HN13 SING N N 30  
01K C14 C15  SING N N 31  
01K C14 H14  SING N N 32  
01K C14 H14A SING N N 33  
01K C15 C16  SING N N 34  
01K C15 H15  SING N N 35  
01K C15 H15A SING N N 36  
01K C16 N17  SING N N 37  
01K C16 O33  DOUB N N 38  
01K N17 C18  SING N N 39  
01K N17 HN17 SING N N 40  
01K C18 C19  SING N N 41  
01K C18 H18  SING N N 42  
01K C18 H18A SING N N 43  
01K C19 S20  SING N N 44  
01K C19 H19  SING N N 45  
01K C19 H19A SING N N 46  
01K C21 S20  SING N N 47  
01K C22 C21  SING N N 48  
01K C21 H21  SING N N 49  
01K C21 H21A SING N N 50  
01K O32 C22  DOUB N N 51  
01K C22 NZ   SING N N 52  
01K CE  NZ   SING N N 53  
01K NZ  HNZ  SING N N 54  
01K CE  CD   SING N N 55  
01K CE  HE   SING N N 56  
01K CE  HEA  SING N N 57  
01K CG  CD   SING N N 58  
01K CD  HD   SING N N 59  
01K CD  HDA  SING N N 60  
01K CG  CB   SING N N 61  
01K CG  HG   SING N N 62  
01K CG  HGA  SING N N 63  
01K CA  CB   SING N N 64  
01K CB  HB   SING N N 65  
01K CB  HBA  SING N N 66  
01K C   CA   SING N N 67  
01K CA  N    SING N N 68  
01K CA  HA   SING N N 69  
01K N   C61  SING N N 70  
01K N   HN   SING N N 71  
01K O   C    DOUB N N 72  
01K N64 C    SING N N 73  
01K O36 HO36 SING N N 74  
01K O38 C39  SING N N 75  
01K C41 C40  SING N N 76  
01K C40 C39  SING N N 77  
01K C40 O60  SING N N 78  
01K C40 H40  SING N N 79  
01K C47 C41  SING N N 80  
01K C41 O42  SING N N 81  
01K C41 H41  SING Y N 82  
01K P43 O45  SING N N 83  
01K O45 HO45 SING N N 84  
01K P43 O46  SING N N 85  
01K O46 HO46 SING N N 86  
01K N50 C54  SING N N 87  
01K C53 C54  DOUB N N 88  
01K C54 N55  SING N N 89  
01K C63 C61  SING N N 90  
01K C63 H63  SING N N 91  
01K C63 H63A SING N N 92  
01K C63 H63B SING N N 93  
01K C61 O62  DOUB N N 94  
01K N64 HN64 SING N N 95  
01K N64 HN6A SING N N 96  
01K C39 H39  SING N N 97  
01K C39 H39A SING N N 98  
01K C49 O60  SING N N 99  
01K P43 O42  SING N N 100 
01K O44 P43  DOUB N N 101 
01K O48 C47  SING N N 102 
01K C47 C49  SING N N 103 
01K C47 H47  SING N N 104 
01K O48 HO48 SING N N 105 
01K C49 N50  SING Y N 106 
01K C49 H49  SING Y N 107 
01K C51 N50  SING Y N 108 
01K C51 N52  DOUB N N 109 
01K C51 H51  SING Y N 110 
01K N52 C53  SING Y N 111 
01K C53 C58  SING Y N 112 
01K N55 C56  DOUB Y N 113 
01K C56 N57  SING Y N 114 
01K C56 H56  SING N N 115 
01K C58 N57  DOUB Y N 116 
01K N59 C58  SING N N 117 
01K N59 HN59 SING N N 118 
01K N59 HN5A SING N N 119 
# 
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 
01K SMILES           ACDLabs              10.04 O=C(N)C(NC(=O)C)CCCCNC(=O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O 
01K InChI            InChI                1.02b 
;InChI=1/C31H53N10O19P3S/c1-17(42)40-18(27(33)47)6-4-5-8-34-21(44)13-64-11-10-35-20(43)7-9-36-29(48)25(46)31(2,3)14-57-63(54,55)60-62(52,53)56-12-19-24(59-61(49,50)51)23(45)30(58-19)41-16-39-22-26(32)37-15-38-28(22)41/h15-16,18-19,23-25,30,45-46H,4-14H2,1-3H3,(H2,33,47)(H,34,44)(H,35,43)(H,36,48)(H,40,42)(H,52,53)(H,54,55)(H2,32,37,38)(H2,49,50,51)/t18-,19-,23-,24-,25+,30-/m1/s1/f/h34-36,40,49-50,52,54H,32-33H2
;
01K InChIKey         InChI                1.02b YGZKIOPJGFQDSR-FHBBVNBBDK 
01K SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)C(N)=O 
01K SMILES           CACTVS               3.341 CC(=O)N[CH](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)C(N)=O 
01K SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N[C@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)C(=O)N 
01K SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NC(CCCCNC(=O)CSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)C(=O)N 
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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 
01K "SYSTEMATIC NAME" ACDLabs              10.04 
"[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-carbamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thia-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate" 
01K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;[[(3R)-4-[[3-[2-[2-[[(5R)-5-acetamido-6-amino-6-oxo-hexyl]amino]-2-oxo-ethyl]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
;
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