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| Ligand ID | 5I7 |
| InChI | InChI=1S/C51H85N9O16P2S/c1-5-9-10-11-12-13-14-15-16-17-22-27-51(57-28-23-21-26-37(47(64)53-29-30-60(6-2,7-3)8-4)58-50(65)70-31-36-24-19-18-20-25-36)75-44-42(62)39(74-49(44)79-51)33-72-78(68,69)76-77(66,67)71-32-38-41(61)43(63)48(73-38)59-35-56-40-45(52)54-34-55-46(40)59/h18-20,24-25,34-35,37-39,41-44,48-49,57,61-63H,5-17,21-23,26-33H2,1-4H3,(H5-,52,53,54,55,58,64,65,66,67,68,69)/p+1/t37-,38+,39+,41+,42+,43+,44+,48+,49+,51+/m0/s1 |
| InChIKey | DVXJRXQMZVZLQP-OACJPHNQSA-O |
| SMILES | | Software | SMILES |
|---|
| ACDLabs 12.01 | CC[N+](CC)(CC)CCNC(=O)C(NC(=O)OCc1ccccc1)CCCCNC1(OC2C(O)C(COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)OC2S1)CCCCCCCCCCCCC | | CACTVS 3.385 | CCCCCCCCCCCCC[C@@]1(NCCCC[C@H](NC(=O)OCc2ccccc2)C(=O)NCC[N+](CC)(CC)CC)O[C@@H]3[C@H](O)[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)O[C@@H]3S1 | | OpenEye OEToolkits 2.0.7 | CCCCCCCCCCCCCC1(OC2C(C(OC2S1)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)NCCCCC(C(=O)NCC[N+](CC)(CC)CC)NC(=O)OCc6ccccc6 | | OpenEye OEToolkits 2.0.7 | CCCCCCCCCCCCC[C@]1(O[C@@H]2[C@@H]([C@H](O[C@@H]2S1)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)NCCCC[C@@H](C(=O)NCC[N+](CC)(CC)CC)NC(=O)OCc6ccccc6 | | CACTVS 3.385 | CCCCCCCCCCCCC[C]1(NCCCC[CH](NC(=O)OCc2ccccc2)C(=O)NCC[N+](CC)(CC)CC)O[CH]3[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)O[CH]3S1 |
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| Formula | C51 H86 N9 O16 P2 S |
| Name | (phenylmethyl) ~{N}-[(2~{S})-6-[[(2~{R},3~{a}~{R},5~{R},6~{R},6~{a}~{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]-6-oxidanyl-2-tridecyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]amino]-1-oxidanylidene-1-[2-(triethyl-$l^{4}-azanyl)ethylamino]hexan-2-yl]carbamate |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 9cbt Chain B Residue 403
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