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 2011-06-04 _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 Y N 68 BSJ N1 C5 SING Y N 69 BSJ C1 N2 DOUB Y N 70 BSJ N2 C2 SING Y N 71 BSJ C2 C5 SING Y N 72 BSJ C2 C3 DOUB Y N 73 BSJ C5 N5 DOUB Y N 74 BSJ N5 C4 SING Y N 75 BSJ C4 N4 DOUB Y N 76 BSJ N4 C3 SING Y 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 N N 126 BSJ O23 H23 SING N N 127 BSJ C15 H151 SING N N 128 BSJ C15 H152 SING N N 129 BSJ C14 H14 SING N N 130 BSJ C13 H13 SING N N 131 BSJ C11 H11 SING N N 132 BSJ C12 H12 SING N N 133 BSJ O16 H16 SING N N 134 BSJ O14 HE SING N N 135 BSJ O12 HF SING N N 136 BSJ C1 H1 SING N 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 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" BSJ InChI InChI 1.03 ;InChI=1S/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 ; BSJ InChIKey InChI 1.03 HXXBCMJRHXNFMC-BOUWNZBBSA-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 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 ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BSJ "Create component" 2007-09-14 EBI BSJ "Modify aromatic_flag" 2011-06-04 RCSB BSJ "Modify descriptor" 2011-06-04 RCSB #