data_BSJ
# 
_chem_comp.id                                    BSJ 
_chem_comp.name                                  
;(3R,9Z)-17-[(2R,3S,4R,5R,6R)-5-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-3,4-dihydroxytetrahydro-2H-pyran-2-yl]-3-hydroxy-2,2-dimethyl-4,8,15-trioxo-12-thia-5,9,16-triazaheptadec-9-en-1-yl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate
;
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C36 H62 N11 O23 P3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-09-14 
_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                        1141.924 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BSJ 
_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        2VBQ 
_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 
BSJ O56  O56  O 0 1 N N N 9.482  -1.215  16.520 9.482  -1.215  16.520 O56  BSJ 1   
BSJ C66  C66  C 0 1 N N R 10.749 -0.799  16.022 10.749 -0.799  16.022 C66  BSJ 2   
BSJ C65  C65  C 0 1 N N S 10.591 -0.306  14.570 10.591 -0.306  14.570 C65  BSJ 3   
BSJ O55  O55  O 0 1 N N N 9.612  0.757   14.474 9.612  0.757   14.474 O55  BSJ 4   
BSJ C64  C64  C 0 1 N N R 11.949 0.101   13.951 11.949 0.101   13.951 C64  BSJ 5   
BSJ N53  N53  N 0 1 N N N 11.775 0.419   12.511 11.775 0.419   12.511 N53  BSJ 6   
BSJ C63  C63  C 0 1 N N N 13.009 -1.018  14.092 13.009 -1.018  14.092 C63  BSJ 7   
BSJ C62  C62  C 0 1 N N S 13.093 -1.567  15.543 13.093 -1.567  15.543 C62  BSJ 8   
BSJ N52  N52  N 0 1 N N N 14.082 -2.663  15.663 14.082 -2.663  15.663 N52  BSJ 9   
BSJ C61  C61  C 0 1 N N R 11.728 -2.010  16.108 11.728 -2.010  16.108 C61  BSJ 10  
BSJ O54  O54  O 0 1 N N N 12.031 -2.359  17.471 12.031 -2.359  17.471 O54  BSJ 11  
BSJ C60  C60  C 0 1 N N R 11.055 -3.188  18.154 11.055 -3.188  18.154 C60  BSJ 12  
BSJ O53  O53  O 0 1 N N N 10.873 -4.462  17.467 10.873 -4.462  17.467 O53  BSJ 13  
BSJ C55  C55  C 0 1 N N R 11.490 -3.396  19.613 11.490 -3.396  19.613 C55  BSJ 14  
BSJ N50  N50  N 0 1 N N N 11.775 -2.083  20.245 11.775 -2.083  20.245 N50  BSJ 15  
BSJ C56  C56  C 0 1 N N R 12.702 -4.346  19.669 12.702 -4.346  19.669 C56  BSJ 16  
BSJ O51  O51  O 0 1 N N N 13.111 -4.608  21.017 13.111 -4.608  21.017 O51  BSJ 17  
BSJ C57  C57  C 0 1 N N S 12.358 -5.656  18.930 12.358 -5.656  18.930 C57  BSJ 18  
BSJ O52  O52  O 0 1 N N N 13.465 -6.542  18.951 13.465 -6.542  18.951 O52  BSJ 19  
BSJ C59  C59  C 0 1 N N R 12.061 -5.284  17.460 12.061 -5.284  17.460 C59  BSJ 20  
BSJ C58  C58  C 0 1 N N N 11.892 -6.419  16.439 11.892 -6.419  16.439 C58  BSJ 21  
BSJ N51  N51  N 0 1 N N N 10.827 -7.339  16.858 10.827 -7.339  16.858 N51  BSJ 22  
BSJ C54  C54  C 0 1 N N N 10.530 -8.433  16.138 10.530 -8.433  16.138 C54  BSJ 23  
BSJ O57  O57  O 0 1 N N N 11.113 -8.761  15.093 11.113 -8.761  15.093 O57  BSJ 24  
BSJ C53  C53  C 0 1 N N N 9.405  -9.305  16.741 9.405  -9.305  16.741 C53  BSJ 25  
BSJ C52  C52  C 0 1 N N N 9.913  -10.288 17.817 9.913  -10.288 17.817 C52  BSJ 26  
BSJ S1   S1   S 0 1 N N N 11.496 -11.078 17.363 11.496 -11.078 17.363 S1   BSJ 27  
BSJ C51  C51  C 0 1 N N N 10.877 -12.650 16.702 10.877 -12.650 16.702 C51  BSJ 28  
BSJ C50  C50  C 0 1 N N N 10.260 -12.312 15.534 10.260 -12.312 15.534 C50  BSJ 29  
BSJ N49  N49  N 0 1 N N N 8.971  -12.329 15.329 8.971  -12.329 15.329 N49  BSJ 30  
BSJ C49  C49  C 0 1 N N N 8.011  -12.703 16.136 8.011  -12.703 16.136 C49  BSJ 31  
BSJ O49  O49  O 0 1 N N N 8.140  -13.112 17.292 8.140  -13.112 17.292 O49  BSJ 32  
BSJ C48  C48  C 0 1 N N N 6.671  -12.600 15.446 6.671  -12.600 15.446 C48  BSJ 33  
BSJ C47  C47  C 0 1 N N N 5.928  -13.942 15.525 5.928  -13.942 15.525 C47  BSJ 34  
BSJ N46  N46  N 0 1 N N N 6.791  -15.105 15.176 6.791  -15.105 15.176 N46  BSJ 35  
BSJ C46  C46  C 0 1 N N N 7.239  -15.368 13.963 7.239  -15.368 13.963 C46  BSJ 36  
BSJ O46  O46  O 0 1 N N N 6.988  -14.678 12.977 6.988  -14.678 12.977 O46  BSJ 37  
BSJ C45  C45  C 0 1 N N R 8.113  -16.624 13.848 8.113  -16.624 13.848 C45  BSJ 38  
BSJ O45  O45  O 0 1 N N N 7.784  -17.588 14.896 7.784  -17.588 14.896 O45  BSJ 39  
BSJ C42  C42  C 0 1 N N N 9.640  -16.318 13.822 9.640  -16.318 13.822 C42  BSJ 40  
BSJ C43  C43  C 0 1 N N N 10.161 -15.999 15.249 10.161 -15.999 15.249 C43  BSJ 41  
BSJ C44  C44  C 0 1 N N N 9.989  -15.142 12.827 9.989  -15.142 12.827 C44  BSJ 42  
BSJ C41  C41  C 0 1 N N N 10.343 -17.620 13.349 10.343 -17.620 13.349 C41  BSJ 43  
BSJ O33  O33  O 0 1 N N N 9.943  -17.946 11.989 9.943  -17.946 11.989 O33  BSJ 44  
BSJ P3   P3   P 0 1 N N S 9.978  -19.392 11.322 9.978  -19.392 11.322 P3   BSJ 45  
BSJ O31  O31  O 0 1 N N N 9.981  -19.260 9.857  9.981  -19.260 9.857  O31  BSJ 46  
BSJ O32  O32  O 0 1 N N N 8.938  -20.242 11.978 8.938  -20.242 11.978 O32  BSJ 47  
BSJ O24  O24  O 0 1 N N N 11.396 -20.040 11.827 11.396 -20.040 11.827 O24  BSJ 48  
BSJ P2   P2   P 0 1 N N R 12.211 -21.248 11.046 12.211 -21.248 11.046 P2   BSJ 49  
BSJ O22  O22  O 0 1 N N N 13.169 -20.669 10.092 13.169 -20.669 10.092 O22  BSJ 50  
BSJ O23  O23  O 0 1 N N N 11.257 -22.283 10.563 11.257 -22.283 10.563 O23  BSJ 51  
BSJ O21  O21  O 0 1 N N N 12.976 -21.716 12.385 12.976 -21.716 12.385 O21  BSJ 52  
BSJ C15  C15  C 0 1 N N N 14.379 -21.421 12.593 14.379 -21.421 12.593 C15  BSJ 53  
BSJ C14  C14  C 0 1 N N R 14.971 -22.264 13.716 14.971 -22.264 13.716 C14  BSJ 54  
BSJ O17  O17  O 0 1 N N N 14.249 -21.955 14.955 14.249 -21.955 14.955 O17  BSJ 55  
BSJ C13  C13  C 0 1 N N S 14.787 -23.754 13.390 14.787 -23.754 13.390 C13  BSJ 56  
BSJ O13  O13  O 0 1 N N N 15.958 -24.542 13.741 15.958 -24.542 13.741 O13  BSJ 57  
BSJ P1   P1   P 0 1 N N N 17.244 -24.841 12.649 17.244 -24.841 12.649 P1   BSJ 58  
BSJ O16  O16  O 0 1 N N N 16.633 -25.604 11.344 16.633 -25.604 11.344 O16  BSJ 59  
BSJ O14  O14  O 0 1 N N N 18.283 -25.882 13.390 18.283 -25.882 13.390 O14  BSJ 60  
BSJ O15  O15  O 0 1 N N N 17.928 -23.633 12.143 17.928 -23.633 12.143 O15  BSJ 61  
BSJ C12  C12  C 0 1 N N R 13.576 -24.088 14.234 13.576 -24.088 14.234 C12  BSJ 62  
BSJ O12  O12  O 0 1 N N N 13.651 -25.485 14.540 13.651 -25.485 14.540 O12  BSJ 63  
BSJ C11  C11  C 0 1 N N R 13.634 -23.093 15.463 13.634 -23.093 15.463 C11  BSJ 64  
BSJ N1   N1   N 0 1 Y N N 12.231 -22.756 15.892 12.231 -22.756 15.892 N1   BSJ 65  
BSJ C1   C1   C 0 1 Y N N 11.296 -22.168 15.134 11.296 -22.168 15.134 C1   BSJ 66  
BSJ N2   N2   N 0 1 Y N N 10.154 -22.063 15.808 10.154 -22.063 15.808 N2   BSJ 67  
BSJ C2   C2   C 0 1 Y N N 10.339 -22.609 17.000 10.339 -22.609 17.000 C2   BSJ 68  
BSJ C5   C5   C 0 1 Y N N 11.657 -23.052 17.053 11.657 -23.052 17.053 C5   BSJ 69  
BSJ N5   N5   N 0 1 Y N N 12.113 -23.656 18.171 12.113 -23.656 18.171 N5   BSJ 70  
BSJ C4   C4   C 0 1 Y N N 11.317 -23.819 19.220 11.317 -23.819 19.220 C4   BSJ 71  
BSJ N4   N4   N 0 1 Y N N 10.049 -23.412 19.192 10.049 -23.412 19.192 N4   BSJ 72  
BSJ C3   C3   C 0 1 Y N N 9.512  -22.814 18.115 9.512  -22.814 18.115 C3   BSJ 73  
BSJ N3   N3   N 0 1 N N N 8.230  -22.428 18.146 8.230  -22.428 18.146 N3   BSJ 74  
BSJ H56  H56  H 0 1 N N N 9.527  -1.308  17.464 9.527  -1.308  17.464 H56  BSJ 75  
BSJ H66  H66  H 0 1 N N N 11.154 0.032   16.618 11.154 0.032   16.618 H66  BSJ 76  
BSJ H65  H65  H 0 1 N N N 10.211 -1.151  13.977 10.211 -1.151  13.977 H65  BSJ 77  
BSJ H61  H61  H 0 1 N N N 11.252 -2.845  15.573 11.252 -2.845  15.573 H61  BSJ 78  
BSJ H55  H55  H 0 1 N N N 9.398  1.070   15.345 9.398  1.070   15.345 H55  BSJ 79  
BSJ H64  H64  H 0 1 N N N 12.305 0.986   14.499 12.304 0.986   14.499 H64  BSJ 80  
BSJ H531 1H53 H 0 0 N N N 11.736 1.411   12.391 11.736 1.411   12.391 H531 BSJ 81  
BSJ H532 2H53 H 0 0 N N N 12.547 0.051   11.993 12.547 0.051   11.993 H532 BSJ 82  
BSJ H631 1H63 H 0 0 N N N 12.737 -1.845  13.420 12.737 -1.845  13.420 H631 BSJ 83  
BSJ H632 2H63 H 0 0 N N N 13.989 -0.591  13.833 13.989 -0.591  13.833 H632 BSJ 84  
BSJ H62  H62  H 0 1 N N N 13.434 -0.719  16.155 13.434 -0.719  16.155 H62  BSJ 85  
BSJ H521 1H52 H 0 0 N N N 14.305 -3.013  14.753 14.305 -3.013  14.753 H521 BSJ 86  
BSJ H522 2H52 H 0 0 N N N 14.912 -2.316  16.099 14.912 -2.316  16.099 H522 BSJ 87  
BSJ H60  H60  H 0 1 N N N 10.082 -2.676  18.145 10.082 -2.675  18.145 H60  BSJ 88  
BSJ HA   HA   H 0 1 N N N 10.676 -3.868  20.183 10.676 -3.868  20.183 HA   BSJ 89  
BSJ H59  H59  H 0 1 N N N 12.970 -4.779  17.102 12.970 -4.779  17.102 H59  BSJ 90  
BSJ H501 1H50 H 0 0 N N N 11.839 -2.197  21.236 11.839 -2.197  21.236 H501 BSJ 91  
BSJ H502 2H50 H 0 0 N N N 12.640 -1.725  19.894 12.640 -1.725  19.894 H502 BSJ 92  
BSJ HB   HB   H 0 1 N N N 13.552 -3.858  19.169 13.552 -3.858  19.170 HB   BSJ 93  
BSJ H51  H51  H 0 1 N N N 14.058 -4.666  21.055 14.059 -4.666  21.055 H51  BSJ 94  
BSJ H57  H57  H 0 1 N N N 11.501 -6.147  19.413 11.501 -6.147  19.413 H57  BSJ 95  
BSJ H52  H52  H 0 1 N N N 13.730 -6.740  18.060 13.729 -6.740  18.060 H52  BSJ 96  
BSJ H581 1H58 H 0 0 N N N 11.630 -5.987  15.462 11.630 -5.987  15.462 H581 BSJ 97  
BSJ H582 2H58 H 0 0 N N N 12.837 -6.978  16.371 12.837 -6.978  16.371 H582 BSJ 98  
BSJ HC   HC   H 0 1 N N N 10.314 -7.147  17.695 10.314 -7.147  17.694 HC   BSJ 99  
BSJ HA1  1HA  H 0 1 N N N 8.663  -8.639  17.205 8.663  -8.639  17.205 HA1  BSJ 100 
BSJ HB2  2HB  H 0 1 N N N 8.976  -9.903  15.923 8.976  -9.903  15.923 HB2  BSJ 101 
BSJ HB1  1HB  H 0 1 N N N 10.060 -9.731  18.754 10.060 -9.731  18.754 HB1  BSJ 102 
BSJ HC2  2HC  H 0 1 N N N 9.161  -11.084 17.922 9.161  -11.084 17.922 HC2  BSJ 103 
BSJ H511 1H51 H 0 0 N N N 11.700 -13.358 16.525 11.700 -13.358 16.525 H511 BSJ 104 
BSJ H512 2H51 H 0 0 N N N 10.194 -13.155 17.401 10.194 -13.155 17.402 H512 BSJ 105 
BSJ H50  H50  H 0 1 N N N 10.889 -12.005 14.711 10.889 -12.005 14.712 H50  BSJ 106 
BSJ H481 1H48 H 0 0 N N N 6.069  -11.823 15.939 6.069  -11.823 15.939 H481 BSJ 107 
BSJ H482 2H48 H 0 0 N N N 6.831  -12.340 14.389 6.831  -12.340 14.389 H482 BSJ 108 
BSJ H471 1H47 H 0 0 N N N 5.566  -14.077 16.555 5.566  -14.077 16.555 H471 BSJ 109 
BSJ H472 2H47 H 0 0 N N N 5.105  -13.909 14.796 5.105  -13.909 14.796 H472 BSJ 110 
BSJ H46  H46  H 0 1 N N N 7.049  -15.730 15.913 7.049  -15.730 15.913 H46  BSJ 111 
BSJ H45  H45  H 0 1 N N N 7.879  -17.072 12.871 7.879  -17.072 12.871 H45  BSJ 112 
BSJ HD   HD   H 0 1 N N N 7.713  -18.456 14.517 7.713  -18.456 14.517 HD   BSJ 113 
BSJ H431 1H43 H 0 0 N N N 11.258 -15.924 15.231 11.258 -15.924 15.231 H431 BSJ 114 
BSJ H432 2H43 H 0 0 N N N 9.734  -15.045 15.590 9.734  -15.045 15.590 H432 BSJ 115 
BSJ H433 3H43 H 0 0 N N N 9.860  -16.803 15.937 9.860  -16.803 15.937 H433 BSJ 116 
BSJ H441 1H44 H 0 0 N N N 10.070 -14.199 13.387 10.070 -14.199 13.387 H441 BSJ 117 
BSJ H442 2H44 H 0 0 N N N 10.946 -15.356 12.328 10.946 -15.356 12.328 H442 BSJ 118 
BSJ H443 3H44 H 0 0 N N N 9.194  -15.053 12.072 9.194  -15.052 12.072 H443 BSJ 119 
BSJ H411 1H41 H 0 0 N N N 11.433 -17.474 13.380 11.433 -17.474 13.380 H411 BSJ 120 
BSJ H412 2H41 H 0 0 N N N 10.052 -18.446 14.015 10.052 -18.446 14.015 H412 BSJ 121 
BSJ H32  H32  H 0 1 N N N 9.195  -20.422 12.875 9.195  -20.422 12.875 H32  BSJ 122 
BSJ H23  H23  H 0 1 N N N 11.054 -22.125 9.649  11.054 -22.125 9.649  H23  BSJ 123 
BSJ H151 1H15 H 0 0 N N N 14.927 -21.635 11.664 14.927 -21.635 11.664 H151 BSJ 124 
BSJ H152 2H15 H 0 0 N N N 14.470 -20.361 12.873 14.470 -20.361 12.873 H152 BSJ 125 
BSJ H14  H14  H 0 1 N N N 16.043 -22.043 13.828 16.043 -22.043 13.828 H14  BSJ 126 
BSJ H13  H13  H 0 1 N N N 14.655 -23.973 12.320 14.655 -23.973 12.320 H13  BSJ 127 
BSJ H11  H11  H 0 1 N N N 14.166 -23.512 16.330 14.166 -23.512 16.330 H11  BSJ 128 
BSJ H12  H12  H 0 1 N N N 12.595 -23.949 13.757 12.595 -23.949 13.757 H12  BSJ 129 
BSJ H16  H16  H 0 1 N N N 16.514 -24.979 10.638 16.514 -24.979 10.638 H16  BSJ 130 
BSJ HE   HE   H 0 1 N N N 18.483 -26.602 12.803 18.483 -26.602 12.803 HE   BSJ 131 
BSJ HF   HF   H 0 1 N N N 13.668 -25.986 13.733 13.668 -25.986 13.733 HF   BSJ 132 
BSJ H1   H1   H 0 1 N N N 11.448 -21.828 14.120 11.448 -21.828 14.120 H1   BSJ 133 
BSJ H4   H4   H 0 1 N N N 11.704 -24.290 20.112 11.704 -24.290 20.112 H4   BSJ 134 
BSJ H3N1 1H3N H 0 0 N N N 7.933  -22.332 19.096 7.933  -22.332 19.096 H3N1 BSJ 135 
BSJ H3N2 2H3N H 0 0 N N N 8.135  -21.550 17.677 8.135  -21.550 17.677 H3N2 BSJ 136 
# 
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 
BSJ O56 C66  SING N N 1   
BSJ C66 C65  SING N N 2   
BSJ C66 C61  SING N N 3   
BSJ C65 O55  SING N N 4   
BSJ C65 C64  SING N N 5   
BSJ C64 N53  SING N N 6   
BSJ C64 C63  SING N N 7   
BSJ C63 C62  SING N N 8   
BSJ C62 N52  SING N N 9   
BSJ C62 C61  SING N N 10  
BSJ C61 O54  SING N N 11  
BSJ O54 C60  SING N N 12  
BSJ C60 O53  SING N N 13  
BSJ C60 C55  SING N N 14  
BSJ O53 C59  SING N N 15  
BSJ C55 N50  SING N N 16  
BSJ C55 C56  SING N N 17  
BSJ C56 O51  SING N N 18  
BSJ C56 C57  SING N N 19  
BSJ C57 O52  SING N N 20  
BSJ C57 C59  SING N N 21  
BSJ C59 C58  SING N N 22  
BSJ C58 N51  SING N N 23  
BSJ N51 C54  SING N N 24  
BSJ C54 O57  DOUB N N 25  
BSJ C54 C53  SING N N 26  
BSJ C53 C52  SING N N 27  
BSJ C52 S1   SING N N 28  
BSJ S1  C51  SING N N 29  
BSJ C51 C50  SING N N 30  
BSJ C50 N49  DOUB N N 31  
BSJ N49 C49  SING N N 32  
BSJ C49 O49  DOUB N N 33  
BSJ C49 C48  SING N N 34  
BSJ C48 C47  SING N N 35  
BSJ C47 N46  SING N N 36  
BSJ N46 C46  SING N N 37  
BSJ C46 O46  DOUB N N 38  
BSJ C46 C45  SING N N 39  
BSJ C45 O45  SING N N 40  
BSJ C45 C42  SING N N 41  
BSJ C42 C43  SING N N 42  
BSJ C42 C44  SING N N 43  
BSJ C42 C41  SING N N 44  
BSJ C41 O33  SING N N 45  
BSJ O33 P3   SING N N 46  
BSJ P3  O31  DOUB N N 47  
BSJ P3  O32  SING N N 48  
BSJ P3  O24  SING N N 49  
BSJ O24 P2   SING N N 50  
BSJ P2  O22  DOUB N N 51  
BSJ P2  O23  SING N N 52  
BSJ P2  O21  SING N N 53  
BSJ O21 C15  SING N N 54  
BSJ C15 C14  SING N N 55  
BSJ C14 O17  SING N N 56  
BSJ C14 C13  SING N N 57  
BSJ O17 C11  SING N N 58  
BSJ C13 O13  SING N N 59  
BSJ C13 C12  SING N N 60  
BSJ O13 P1   SING N N 61  
BSJ P1  O16  SING N N 62  
BSJ P1  O14  SING N N 63  
BSJ P1  O15  DOUB N N 64  
BSJ C12 O12  SING N N 65  
BSJ C12 C11  SING N N 66  
BSJ C11 N1   SING N N 67  
BSJ N1  C1   SING N N 68  
BSJ N1  C5   SING N N 69  
BSJ C1  N2   DOUB N N 70  
BSJ N2  C2   SING N N 71  
BSJ C2  C5   SING N N 72  
BSJ C2  C3   DOUB N N 73  
BSJ C5  N5   DOUB N N 74  
BSJ N5  C4   SING N N 75  
BSJ C4  N4   DOUB N N 76  
BSJ N4  C3   SING N N 77  
BSJ C3  N3   SING N N 78  
BSJ O56 H56  SING N N 79  
BSJ C66 H66  SING N N 80  
BSJ C65 H65  SING N N 81  
BSJ C61 H61  SING N N 82  
BSJ O55 H55  SING N N 83  
BSJ C64 H64  SING N N 84  
BSJ N53 H531 SING N N 85  
BSJ N53 H532 SING N N 86  
BSJ C63 H631 SING N N 87  
BSJ C63 H632 SING N N 88  
BSJ C62 H62  SING N N 89  
BSJ N52 H521 SING N N 90  
BSJ N52 H522 SING N N 91  
BSJ C60 H60  SING N N 92  
BSJ C55 HA   SING N N 93  
BSJ C59 H59  SING N N 94  
BSJ N50 H501 SING N N 95  
BSJ N50 H502 SING N N 96  
BSJ C56 HB   SING N N 97  
BSJ O51 H51  SING N N 98  
BSJ C57 H57  SING N N 99  
BSJ O52 H52  SING N N 100 
BSJ C58 H581 SING N N 101 
BSJ C58 H582 SING N N 102 
BSJ N51 HC   SING N N 103 
BSJ C53 HA1  SING N N 104 
BSJ C53 HB2  SING N N 105 
BSJ C52 HB1  SING N N 106 
BSJ C52 HC2  SING N N 107 
BSJ C51 H511 SING N N 108 
BSJ C51 H512 SING N N 109 
BSJ C50 H50  SING N N 110 
BSJ C48 H481 SING N N 111 
BSJ C48 H482 SING N N 112 
BSJ C47 H471 SING N N 113 
BSJ C47 H472 SING N N 114 
BSJ N46 H46  SING N N 115 
BSJ C45 H45  SING N N 116 
BSJ O45 HD   SING N N 117 
BSJ C43 H431 SING N N 118 
BSJ C43 H432 SING N N 119 
BSJ C43 H433 SING N N 120 
BSJ C44 H441 SING N N 121 
BSJ C44 H442 SING N N 122 
BSJ C44 H443 SING N N 123 
BSJ C41 H411 SING N N 124 
BSJ C41 H412 SING N N 125 
BSJ O32 H32  SING Y N 126 
BSJ O23 H23  SING Y N 127 
BSJ C15 H151 SING Y N 128 
BSJ C15 H152 SING N N 129 
BSJ C14 H14  SING Y N 130 
BSJ C13 H13  SING Y N 131 
BSJ C11 H11  SING Y N 132 
BSJ C12 H12  SING Y N 133 
BSJ O16 H16  SING Y N 134 
BSJ O14 HE   SING Y N 135 
BSJ O12 HF   SING N N 136 
BSJ C1  H1   SING Y N 137 
BSJ C4  H4   SING N N 138 
BSJ N3  H3N1 SING N N 139 
BSJ N3  H3N2 SING N N 140 
# 
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 
BSJ 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)\N=C/CSCCC(=O)NCC3OC(OC2C(O)C(O)C(N)CC2N)C(N)C(O)C3O)n4c5ncnc(N)c5nc4 
BSJ InChI            InChI                1.02b 
;InChI=1/C36H62N11O23P3S/c1-36(2,12-65-73(62,63)70-72(60,61)64-11-18-29(69-71(57,58)59)27(54)34(66-18)47-14-46-22-31(40)44-13-45-32(22)47)30(55)33(56)42-5-3-19(48)41-6-8-74-7-4-20(49)43-10-17-24(51)25(52)21(39)35(67-17)68-28-16(38)9-15(37)23(50)26(28)53/h6,13-18,21,23-30,34-35,50-55H,3-5,7-12,37-39H2,1-2H3,(H,42,56)(H,43,49)(H,60,61)(H,62,63)(H2,40,44,45)(H2,57,58,59)/b41-6-/t15-,16+,17-,18-,21-,23+,24-,25-,26-,27-,28-,29-,30+,34-,35-/m1/s1/f/h42-43,57-58,60,62H,40H2
;
BSJ InChIKey         InChI                1.02b HXXBCMJRHXNFMC-VWJGXANNDL 
BSJ SMILES_CANONICAL CACTVS               3.341 
CC(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@@H](O)C(=O)NCCC(=O)N=CCSCCC(=O)NC[C@H]4O[C@H](O[C@@H]5[C@@H](N)C[C@@H](N)[C@H](O)[C@H]5O)[C@H](N)[C@@H](O)[C@@H]4O 
BSJ SMILES           CACTVS               3.341 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)N=CCSCCC(=O)NC[CH]4O[CH](O[CH]5[CH](N)C[CH](N)[CH](O)[CH]5O)[CH](N)[CH](O)[CH]4O 
BSJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 
CC(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)[C@H](C(=O)NCCC(=O)/N=C\CSCCC(=O)NC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)O[C@@H]5[C@H](C[C@H]([C@@H]([C@H]5O)O)N)N)N)O)O)O 
BSJ SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)N=CCSCCC(=O)NCC4C(C(C(C(O4)OC5C(CC(C(C5O)O)N)N)N)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 
BSJ "SYSTEMATIC NAME" ACDLabs              10.04 
;(3R,9Z)-17-[(2R,3S,4R,5R,6R)-5-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-3,4-dihydroxytetrahydro-2H-pyran-2-yl]-3-hydroxy-2,2-dimethyl-4,8,15-trioxo-12-thia-5,9,16-triazaheptadec-9-en-1-yl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
;
BSJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;[(3R)-4-[[3-[2-[3-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxy-cyclohexyl]oxy-3,4-dihydroxy-oxan-2-yl]methylamino]-3-oxo-propyl]sulfanylethylideneamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butyl] [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate
;
# 
