data_BV8 # _chem_comp.id BV8 _chem_comp.name ;3-[[(~{Z})-~{C}-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]sulfanyl-~{N}-[(5~{S})-6-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanylidene-1-(propan-2-ylamino)propan-2-yl]amino]-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]carbonimidoyl]amino]propanoic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C47 H63 N11 O19 P2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-15 _chem_comp.pdbx_modified_date 2017-10-27 _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 1180.078 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BV8 _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 6EQS _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 BV8 C1 CAP C 0 1 N N N 9.882 7.812 3.930 -7.091 -0.930 1.085 C1 BV8 1 BV8 C2 CAE C 0 1 N N N 8.584 8.434 -6.770 -1.160 6.015 1.978 C2 BV8 2 BV8 C3 CAS C 0 1 N N N 10.280 6.541 5.825 -8.679 -0.736 2.856 C3 BV8 3 BV8 C4 CAD C 0 1 N N N 7.370 7.560 -6.999 -0.027 6.930 2.447 C4 BV8 4 BV8 C5 CAG C 0 1 N N N 8.154 9.940 -4.873 -2.063 5.139 -0.136 C5 BV8 5 BV8 C6 CBQ C 0 1 Y N N 4.099 14.653 7.109 -5.522 -4.191 -5.774 C6 BV8 6 BV8 C7 CBP C 0 1 Y N N 4.889 15.764 7.024 -5.015 -2.925 -5.969 C7 BV8 7 BV8 C8 CBO C 0 1 Y N N 6.149 15.719 6.395 -4.084 -2.391 -5.088 C8 BV8 8 BV8 C9 CBN C 0 1 Y N N 6.574 14.467 5.814 -3.655 -3.114 -4.010 C9 BV8 9 BV8 C10 CBM C 0 1 Y N N 5.768 13.393 5.926 -4.155 -4.399 -3.793 C10 BV8 10 BV8 C11 CBR C 0 1 Y N N 4.511 13.488 6.560 -5.103 -4.942 -4.681 C11 BV8 11 BV8 N1 NBS N 0 1 Y N N 3.938 12.233 6.492 -5.411 -6.204 -4.223 N1 BV8 12 BV8 C12 CBK C 0 1 Y N N 4.773 11.420 5.873 -4.697 -6.474 -3.087 C12 BV8 13 BV8 C13 CBL C 0 1 Y N N 5.872 12.088 5.518 -3.924 -5.423 -2.772 C13 BV8 14 BV8 C14 CBJ C 0 1 N N N 7.008 11.337 4.767 -2.988 -5.319 -1.595 C14 BV8 15 BV8 C15 CBC C 0 1 N N S 6.903 11.388 3.185 -3.703 -4.624 -0.435 C15 BV8 16 BV8 C16 CBD C 0 1 N N N 6.649 12.830 2.777 -2.812 -4.630 0.780 C16 BV8 17 BV8 O1 OBE O 0 1 N N N 7.566 13.648 2.712 -2.467 -3.582 1.285 O1 BV8 18 BV8 N2 NBF N 0 1 N N N 5.385 13.139 2.588 -2.398 -5.800 1.307 N2 BV8 19 BV8 C17 CBG C 0 1 N N N 4.986 14.477 2.182 -1.531 -5.805 2.488 C17 BV8 20 BV8 C18 CBI C 0 1 N N N 4.503 15.418 3.318 -1.704 -7.126 3.241 C18 BV8 21 BV8 C19 CBH C 0 1 N N N 3.858 14.248 1.191 -0.073 -5.654 2.052 C19 BV8 22 BV8 N3 NBB N 0 1 N N N 8.148 10.891 2.600 -4.010 -3.241 -0.809 N3 BV8 23 BV8 C20 C C 0 1 N N N 8.334 9.610 2.313 -5.032 -2.594 -0.215 C20 BV8 24 BV8 O2 O O 0 1 N N N 7.380 8.867 2.271 -5.698 -3.156 0.628 O2 BV8 25 BV8 C21 CA C 0 1 N N S 9.701 9.159 1.856 -5.348 -1.171 -0.600 C21 BV8 26 BV8 N4 N N 0 1 N N N 9.998 7.968 2.600 -6.723 -0.854 -0.209 N4 BV8 27 BV8 O3 OAQ O 0 1 N N N 9.455 8.721 4.644 -6.280 -1.258 1.929 O3 BV8 28 BV8 O4 OAR O 0 1 N N N 10.183 6.612 4.368 -8.356 -0.638 1.444 O4 BV8 29 BV8 C22 CAT C 0 1 Y N N 11.213 5.522 6.209 -10.127 -0.375 3.066 C22 BV8 30 BV8 C23 CAU C 0 1 Y N N 12.456 5.882 6.625 -11.099 -1.357 3.012 C23 BV8 31 BV8 C24 CAV C 0 1 Y N N 13.414 4.968 7.039 -12.427 -1.026 3.204 C24 BV8 32 BV8 C25 CAW C 0 1 Y N N 13.119 3.621 7.015 -12.784 0.287 3.451 C25 BV8 33 BV8 C26 CAX C 0 1 Y N N 11.855 3.227 6.548 -11.812 1.268 3.504 C26 BV8 34 BV8 C27 CAY C 0 1 Y N N 10.912 4.165 6.144 -10.483 0.937 3.318 C27 BV8 35 BV8 C28 CB C 0 1 N N N 9.681 8.818 0.274 -4.383 -0.223 0.115 C28 BV8 36 BV8 C29 CAL C 0 1 N N N 9.500 10.060 -0.583 -4.621 1.208 -0.370 C29 BV8 37 BV8 C30 CAK C 0 1 N N N 9.611 9.696 -2.021 -3.656 2.156 0.345 C30 BV8 38 BV8 C31 CAJ C 0 1 N N N 8.323 9.107 -2.567 -3.894 3.587 -0.139 C31 BV8 39 BV8 N5 NAI N 0 1 N N N 8.362 8.962 -4.039 -2.970 4.495 0.545 N5 BV8 40 BV8 N6 NAF N 0 1 N N N 8.323 9.737 -6.177 -1.133 5.913 0.517 N6 BV8 41 BV8 C32 CAB C 0 1 N N N 6.452 7.995 -8.188 -0.055 7.034 3.950 C32 BV8 42 BV8 O5 OAC O 0 1 N N N 6.644 9.115 -8.725 -0.895 6.438 4.582 O5 BV8 43 BV8 O6 OAA O 0 1 N N N 5.531 7.174 -8.466 0.853 7.790 4.587 O6 BV8 44 BV8 S1 SAH S 0 1 N N N 7.988 11.505 -4.253 -2.031 5.017 -1.894 S1 BV8 45 BV8 C33 C1* C 0 1 N N R 7.355 12.423 -5.617 -0.651 6.130 -2.261 C33 BV8 46 BV8 O7 O4* O 0 1 N N N 6.547 13.493 -5.069 0.586 5.504 -1.902 O7 BV8 47 BV8 C34 C2* C 0 1 N N R 8.327 13.206 -6.501 -0.604 6.424 -3.775 C34 BV8 48 BV8 O8 O2* O 0 1 N N N 9.459 12.388 -6.844 -1.264 5.394 -4.514 O8 BV8 49 BV8 C35 C3* C 0 1 N N S 8.676 14.402 -5.653 0.922 6.420 -4.064 C35 BV8 50 BV8 O9 O3* O 0 1 N N N 9.660 14.066 -4.687 1.189 6.037 -5.415 O9 BV8 51 BV8 C36 C4* C 0 1 N N R 7.305 14.735 -5.045 1.407 5.337 -3.069 C36 BV8 52 BV8 C37 C5* C 0 1 N N N 6.562 15.798 -5.865 2.880 5.559 -2.718 C37 BV8 53 BV8 O10 O5* O 0 1 N N N 7.245 16.984 -5.615 3.322 4.522 -1.840 O10 BV8 54 BV8 P1 PCV P 0 1 N N N 7.729 17.931 -6.809 4.824 4.440 -1.267 P1 BV8 55 BV8 O11 OCX O 0 1 N N N 8.601 17.143 -7.717 5.164 5.712 -0.591 O11 BV8 56 BV8 O12 OCW O 0 1 N N N 8.316 19.062 -6.185 5.849 4.186 -2.482 O12 BV8 57 BV8 O13 OCU O 0 1 N N N 6.391 18.194 -7.657 4.931 3.227 -0.213 O13 BV8 58 BV8 P2 PCR P 0 1 N N N 5.046 19.033 -7.262 5.958 2.862 0.972 P2 BV8 59 BV8 O14 OCT O 0 1 N N N 4.117 18.691 -8.309 7.339 3.176 0.542 O14 BV8 60 BV8 O15 OCS O 0 1 N N N 4.784 18.877 -5.820 5.594 3.725 2.282 O15 BV8 61 BV8 O16 OCG O 0 1 N N N 5.471 20.577 -7.368 5.846 1.293 1.315 O16 BV8 62 BV8 C38 CCF C 0 1 N N N 5.848 21.076 -8.675 6.703 0.638 2.252 C38 BV8 63 BV8 C39 CBZ C 0 1 N N R 6.456 22.485 -8.427 6.327 -0.842 2.339 C39 BV8 64 BV8 O17 OBY O 0 1 N N N 6.864 23.050 -9.715 6.683 -1.523 1.116 O17 BV8 65 BV8 C40 CCA C 0 1 N N S 5.496 23.519 -7.724 7.157 -1.544 3.437 C40 BV8 66 BV8 O18 OCD O 0 1 N N N 6.223 24.209 -6.684 6.399 -1.654 4.643 O18 BV8 67 BV8 C41 CCB C 0 1 N N R 5.149 24.445 -8.919 7.448 -2.944 2.851 C41 BV8 68 BV8 O19 OCE O 0 1 N N N 4.818 25.722 -8.481 6.879 -3.961 3.677 O19 BV8 69 BV8 C42 CCC C 0 1 N N R 6.352 24.510 -9.729 6.760 -2.922 1.468 C42 BV8 70 BV8 N7 N9 N 0 1 Y N N 6.205 24.794 -11.185 7.566 -3.651 0.486 N7 BV8 71 BV8 C43 C8 C 0 1 Y N N 5.235 24.402 -12.027 8.519 -3.119 -0.330 C43 BV8 72 BV8 N8 N7 N 0 1 Y N N 5.503 24.693 -13.284 9.037 -4.052 -1.076 N8 BV8 73 BV8 C44 C5 C 0 1 Y N N 6.733 25.277 -13.250 8.451 -5.238 -0.786 C44 BV8 74 BV8 C45 C4 C 0 1 Y N N 7.126 25.318 -11.938 7.504 -4.997 0.223 C45 BV8 75 BV8 N9 N3 N 0 1 Y N N 8.288 25.803 -11.549 6.784 -6.012 0.689 N9 BV8 76 BV8 C46 C2 C 0 1 Y N N 9.148 26.314 -12.511 6.953 -7.228 0.215 C46 BV8 77 BV8 N10 N1 N 0 1 Y N N 8.753 26.260 -13.842 7.831 -7.504 -0.732 N10 BV8 78 BV8 C47 C6 C 0 1 Y N N 7.558 25.830 -14.219 8.598 -6.554 -1.257 C47 BV8 79 BV8 N11 N6 N 0 1 N N N 7.208 25.844 -15.551 9.514 -6.853 -2.250 N11 BV8 80 BV8 H1 H1 H 0 1 N N N 9.270 7.891 -6.103 -1.030 5.024 2.413 H1 BV8 81 BV8 H2 H2 H 0 1 N N N 9.071 8.597 -7.743 -2.117 6.429 2.296 H2 BV8 82 BV8 H3 H3 H 0 1 N N N 10.621 7.512 6.214 -8.505 -1.756 3.199 H3 BV8 83 BV8 H4 H4 H 0 1 N N N 9.291 6.305 6.244 -8.048 -0.050 3.422 H4 BV8 84 BV8 H5 H5 H 0 1 N N N 6.765 7.570 -6.080 0.930 6.516 2.129 H5 BV8 85 BV8 H6 H6 H 0 1 N N N 7.720 6.536 -7.196 -0.157 7.921 2.011 H6 BV8 86 BV8 H7 H7 H 0 1 N N N 3.146 14.705 7.614 -6.246 -4.597 -6.465 H7 BV8 87 BV8 H8 H8 H 0 1 N N N 4.541 16.695 7.447 -5.344 -2.342 -6.816 H8 BV8 88 BV8 H9 H9 H 0 1 N N N 6.779 16.595 6.349 -3.697 -1.397 -5.255 H9 BV8 89 BV8 H10 H10 H 0 1 N N N 7.521 14.393 5.299 -2.928 -2.694 -3.331 H10 BV8 90 BV8 H11 H11 H 0 1 N N N 3.039 11.982 6.852 -6.040 -6.811 -4.643 H11 BV8 91 BV8 H12 H12 H 0 1 N N N 4.594 10.372 5.683 -4.751 -7.395 -2.526 H12 BV8 92 BV8 H13 H13 H 0 1 N N N 6.985 10.282 5.078 -2.681 -6.319 -1.286 H13 BV8 93 BV8 H14 H14 H 0 1 N N N 7.968 11.786 5.061 -2.109 -4.741 -1.879 H14 BV8 94 BV8 H15 H15 H 0 1 N N N 6.056 10.762 2.868 -4.629 -5.153 -0.209 H15 BV8 95 BV8 H16 H16 H 0 1 N N N 4.684 12.440 2.726 -2.674 -6.638 0.904 H16 BV8 96 BV8 H17 H17 H 0 1 N N N 5.820 14.967 1.659 -1.803 -4.976 3.142 H17 BV8 97 BV8 H18 H18 H 0 1 N N N 5.323 15.581 4.033 -1.433 -7.955 2.588 H18 BV8 98 BV8 H19 H19 H 0 1 N N N 4.194 16.382 2.889 -1.060 -7.130 4.120 H19 BV8 99 BV8 H20 H20 H 0 1 N N N 3.650 14.958 3.837 -2.743 -7.234 3.552 H20 BV8 100 BV8 H21 H21 H 0 1 N N N 3.488 15.217 0.825 0.050 -4.713 1.515 H21 BV8 101 BV8 H22 H22 H 0 1 N N N 4.230 13.654 0.343 0.572 -5.658 2.931 H22 BV8 102 BV8 H23 H23 H 0 1 N N N 3.039 13.707 1.687 0.198 -6.483 1.398 H23 BV8 103 BV8 H24 H24 H 0 1 N N N 8.885 11.540 2.410 -3.477 -2.792 -1.483 H24 BV8 104 BV8 H25 H25 H 0 1 N N N 10.446 9.947 2.042 -5.240 -1.054 -1.678 H25 BV8 105 BV8 H26 H26 H 0 1 N N N 10.322 7.179 2.079 -7.370 -0.588 -0.882 H26 BV8 106 BV8 H27 H27 H 0 1 N N N 12.710 6.932 6.634 -10.820 -2.382 2.819 H27 BV8 107 BV8 H28 H28 H 0 1 N N N 14.382 5.308 7.377 -13.186 -1.793 3.162 H28 BV8 108 BV8 H29 H29 H 0 1 N N N 13.841 2.889 7.346 -13.822 0.545 3.601 H29 BV8 109 BV8 H30 H30 H 0 1 N N N 11.611 2.176 6.502 -12.091 2.294 3.697 H30 BV8 110 BV8 H31 H31 H 0 1 N N N 9.948 3.841 5.780 -9.724 1.703 3.364 H31 BV8 111 BV8 H32 H32 H 0 1 N N N 8.851 8.125 0.072 -4.552 -0.276 1.191 H32 BV8 112 BV8 H33 H33 H 0 1 N N N 10.633 8.338 0.004 -3.356 -0.516 -0.106 H33 BV8 113 BV8 H34 H34 H 0 1 N N N 10.278 10.795 -0.331 -4.451 1.260 -1.445 H34 BV8 114 BV8 H35 H35 H 0 1 N N N 8.508 10.495 -0.391 -5.648 1.500 -0.149 H35 BV8 115 BV8 H36 H36 H 0 1 N N N 10.416 8.955 -2.137 -3.825 2.103 1.421 H36 BV8 116 BV8 H37 H37 H 0 1 N N N 9.859 10.600 -2.597 -2.629 1.863 0.125 H37 BV8 117 BV8 H38 H38 H 0 1 N N N 7.487 9.769 -2.297 -3.724 3.639 -1.215 H38 BV8 118 BV8 H39 H39 H 0 1 N N N 8.166 8.116 -2.116 -4.921 3.879 0.081 H39 BV8 119 BV8 H41 H41 H 0 1 N N N 4.987 7.531 -9.158 0.795 7.826 5.552 H41 BV8 120 BV8 H42 H42 H 0 1 N N N 6.752 11.735 -6.228 -0.770 7.061 -1.706 H42 BV8 121 BV8 H43 H43 H 0 1 N N N 7.803 13.539 -7.409 -1.038 7.399 -3.995 H43 BV8 122 BV8 H44 H44 H 0 1 N N N 9.171 11.655 -7.376 -2.219 5.355 -4.368 H44 BV8 123 BV8 H45 H45 H 0 1 N N N 9.009 15.233 -6.292 1.367 7.389 -3.838 H45 BV8 124 BV8 H46 H46 H 0 1 N N N 9.865 14.832 -4.164 0.809 6.631 -6.075 H46 BV8 125 BV8 H47 H47 H 0 1 N N N 7.436 15.091 -4.012 1.264 4.343 -3.492 H47 BV8 126 BV8 H48 H48 H 0 1 N N N 5.515 15.878 -5.537 3.477 5.542 -3.630 H48 BV8 127 BV8 H49 H49 H 0 1 N N N 6.593 15.552 -6.937 2.995 6.525 -2.227 H49 BV8 128 BV8 H50 H50 H 0 1 N N N 9.222 19.142 -6.460 5.686 3.368 -2.971 H50 BV8 129 BV8 H51 H51 H 0 1 N N N 3.913 18.519 -5.693 4.701 3.570 2.620 H51 BV8 130 BV8 H52 H52 H 0 1 N N N 4.965 21.148 -9.327 7.738 0.732 1.925 H52 BV8 131 BV8 H53 H53 H 0 1 N N N 6.593 20.413 -9.139 6.589 1.100 3.233 H53 BV8 132 BV8 H54 H54 H 0 1 N N N 7.344 22.364 -7.789 5.262 -0.952 2.540 H54 BV8 133 BV8 H55 H55 H 0 1 N N N 4.596 23.014 -7.345 8.086 -1.003 3.619 H55 BV8 134 BV8 H56 H56 H 0 1 N N N 6.413 23.605 -5.976 6.872 -2.088 5.367 H56 BV8 135 BV8 H57 H57 H 0 1 N N N 4.326 23.994 -9.493 8.522 -3.097 2.743 H57 BV8 136 BV8 H58 H58 H 0 1 N N N 4.031 25.681 -7.951 7.232 -3.980 4.577 H58 BV8 137 BV8 H59 H59 H 0 1 N N N 7.103 25.175 -9.277 5.761 -3.352 1.534 H59 BV8 138 BV8 H60 H60 H 0 1 N N N 4.332 23.902 -11.708 8.803 -2.077 -0.355 H60 BV8 139 BV8 H61 H61 H 0 1 N N N 10.099 26.742 -12.232 6.352 -8.031 0.617 H61 BV8 140 BV8 H62 H62 H 0 1 N N N 7.967 26.207 -16.092 9.602 -7.764 -2.571 H62 BV8 141 BV8 H63 H63 H 0 1 N N N 7.000 24.913 -15.851 10.068 -6.151 -2.626 H63 BV8 142 BV8 H40 H40 H 0 1 N N N 8.267 10.528 -6.787 -0.459 6.392 0.010 H40 BV8 143 # 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 BV8 N11 C47 SING N N 1 BV8 C47 N10 DOUB Y N 2 BV8 C47 C44 SING Y N 3 BV8 N10 C46 SING Y N 4 BV8 N8 C44 SING Y N 5 BV8 N8 C43 DOUB Y N 6 BV8 C44 C45 DOUB Y N 7 BV8 C46 N9 DOUB Y N 8 BV8 C43 N7 SING Y N 9 BV8 C45 N9 SING Y N 10 BV8 C45 N7 SING Y N 11 BV8 N7 C42 SING N N 12 BV8 C42 O17 SING N N 13 BV8 C42 C41 SING N N 14 BV8 O17 C39 SING N N 15 BV8 C41 O19 SING N N 16 BV8 C41 C40 SING N N 17 BV8 O5 C32 DOUB N N 18 BV8 C38 C39 SING N N 19 BV8 C38 O16 SING N N 20 BV8 O6 C32 SING N N 21 BV8 C39 C40 SING N N 22 BV8 O14 P2 DOUB N N 23 BV8 C32 C4 SING N N 24 BV8 C40 O18 SING N N 25 BV8 O11 P1 DOUB N N 26 BV8 O13 P2 SING N N 27 BV8 O13 P1 SING N N 28 BV8 O16 P2 SING N N 29 BV8 P2 O15 SING N N 30 BV8 C4 C2 SING N N 31 BV8 O8 C34 SING N N 32 BV8 P1 O12 SING N N 33 BV8 P1 O10 SING N N 34 BV8 C2 N6 SING N N 35 BV8 C34 C35 SING N N 36 BV8 C34 C33 SING N N 37 BV8 N6 C5 SING N N 38 BV8 C37 O10 SING N N 39 BV8 C37 C36 SING N N 40 BV8 C35 C36 SING N N 41 BV8 C35 O9 SING N N 42 BV8 C33 O7 SING N N 43 BV8 C33 S1 SING N N 44 BV8 O7 C36 SING N N 45 BV8 C5 S1 SING N N 46 BV8 C5 N5 DOUB N N 47 BV8 N5 C31 SING N N 48 BV8 C31 C30 SING N N 49 BV8 C30 C29 SING N N 50 BV8 C29 C28 SING N N 51 BV8 C28 C21 SING N N 52 BV8 C19 C17 SING N N 53 BV8 C21 C20 SING N N 54 BV8 C21 N4 SING N N 55 BV8 C17 N2 SING N N 56 BV8 C17 C18 SING N N 57 BV8 O2 C20 DOUB N N 58 BV8 C20 N3 SING N N 59 BV8 N2 C16 SING N N 60 BV8 N4 C1 SING N N 61 BV8 N3 C15 SING N N 62 BV8 O1 C16 DOUB N N 63 BV8 C16 C15 SING N N 64 BV8 C15 C14 SING N N 65 BV8 C1 O4 SING N N 66 BV8 C1 O3 DOUB N N 67 BV8 O4 C3 SING N N 68 BV8 C14 C13 SING N N 69 BV8 C13 C12 DOUB Y N 70 BV8 C13 C10 SING Y N 71 BV8 C9 C10 DOUB Y N 72 BV8 C9 C8 SING Y N 73 BV8 C3 C22 SING N N 74 BV8 C12 N1 SING Y N 75 BV8 C10 C11 SING Y N 76 BV8 C27 C22 DOUB Y N 77 BV8 C27 C26 SING Y N 78 BV8 C22 C23 SING Y N 79 BV8 C8 C7 DOUB Y N 80 BV8 N1 C11 SING Y N 81 BV8 C26 C25 DOUB Y N 82 BV8 C11 C6 DOUB Y N 83 BV8 C23 C24 DOUB Y N 84 BV8 C25 C24 SING Y N 85 BV8 C7 C6 SING Y N 86 BV8 C2 H1 SING N N 87 BV8 C2 H2 SING N N 88 BV8 C3 H3 SING N N 89 BV8 C3 H4 SING N N 90 BV8 C4 H5 SING N N 91 BV8 C4 H6 SING N N 92 BV8 C6 H7 SING N N 93 BV8 C7 H8 SING N N 94 BV8 C8 H9 SING N N 95 BV8 C9 H10 SING N N 96 BV8 N1 H11 SING N N 97 BV8 C12 H12 SING N N 98 BV8 C14 H13 SING N N 99 BV8 C14 H14 SING N N 100 BV8 C15 H15 SING N N 101 BV8 N2 H16 SING N N 102 BV8 C17 H17 SING N N 103 BV8 C18 H18 SING N N 104 BV8 C18 H19 SING N N 105 BV8 C18 H20 SING N N 106 BV8 C19 H21 SING N N 107 BV8 C19 H22 SING N N 108 BV8 C19 H23 SING N N 109 BV8 N3 H24 SING N N 110 BV8 C21 H25 SING N N 111 BV8 N4 H26 SING N N 112 BV8 C23 H27 SING N N 113 BV8 C24 H28 SING N N 114 BV8 C25 H29 SING N N 115 BV8 C26 H30 SING N N 116 BV8 C27 H31 SING N N 117 BV8 C28 H32 SING N N 118 BV8 C28 H33 SING N N 119 BV8 C29 H34 SING N N 120 BV8 C29 H35 SING N N 121 BV8 C30 H36 SING N N 122 BV8 C30 H37 SING N N 123 BV8 C31 H38 SING N N 124 BV8 C31 H39 SING N N 125 BV8 O6 H41 SING N N 126 BV8 C33 H42 SING N N 127 BV8 C34 H43 SING N N 128 BV8 O8 H44 SING N N 129 BV8 C35 H45 SING N N 130 BV8 O9 H46 SING N N 131 BV8 C36 H47 SING N N 132 BV8 C37 H48 SING N N 133 BV8 C37 H49 SING N N 134 BV8 O12 H50 SING N N 135 BV8 O15 H51 SING N N 136 BV8 C38 H52 SING N N 137 BV8 C38 H53 SING N N 138 BV8 C39 H54 SING N N 139 BV8 C40 H55 SING N N 140 BV8 O18 H56 SING N N 141 BV8 C41 H57 SING N N 142 BV8 O19 H58 SING N N 143 BV8 C42 H59 SING N N 144 BV8 C43 H60 SING N N 145 BV8 C46 H61 SING N N 146 BV8 N11 H62 SING N N 147 BV8 N11 H63 SING N N 148 BV8 N6 H40 SING N N 149 # 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 BV8 InChI InChI 1.03 ;InChI=1S/C47H63N11O19P2S/c1-25(2)55-43(66)31(18-27-19-51-29-13-7-6-12-28(27)29)56-42(65)30(57-47(67)72-20-26-10-4-3-5-11-26)14-8-9-16-49-46(50-17-15-34(59)60)80-45-39(64)37(62)33(76-45)22-74-79(70,71)77-78(68,69)73-21-32-36(61)38(63)44(75-32)58-24-54-35-40(48)52-23-53-41(35)58/h3-7,10-13,19,23-25,30-33,36-39,44-45,51,61-64H,8-9,14-18,20-22H2,1-2H3,(H,49,50)(H,55,66)(H,56,65)(H,57,67)(H,59,60)(H,68,69)(H,70,71)(H2,48,52,53)/t30-,31-,32+,33+,36+,37+,38+,39+,44+,45+/m0/s1 ; BV8 InChIKey InChI 1.03 GGZPCSBRGOFORP-PVLZSEPSSA-N BV8 SMILES_CANONICAL CACTVS 3.385 "CC(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN=C(NCCC(O)=O)S[C@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O)NC(=O)OCc7ccccc7" BV8 SMILES CACTVS 3.385 "CC(C)NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)[CH](CCCCN=C(NCCC(O)=O)S[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O)NC(=O)OCc7ccccc7" BV8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](CCCC/N=C(/NCCC(=O)O)\S[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)NC(=O)OCc7ccccc7" BV8 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(CCCCN=C(NCCC(=O)O)SC3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)NC(=O)OCc7ccccc7" # 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 BV8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;3-[[(~{Z})-~{C}-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]sulfanyl-~{N}-[(5~{S})-6-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanylidene-1-(propan-2-ylamino)propan-2-yl]amino]-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]carbonimidoyl]amino]propanoic acid ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BV8 "Create component" 2017-10-15 EBI BV8 "Initial release" 2017-11-01 RCSB #