|
| Ligand ID | KGJ |
| InChI | InChI=1S/C24H39N9O19P3/c1-12(33(39)40)21(37)28-7-6-26-14(34)4-5-27-22(38)18(36)24(2,3)9-49-55(46,47)52-54(44,45)48-8-13-17(51-53(41,42)43)16(35)23(50-13)32-11-31-15-19(25)29-10-30-20(15)32/h10-11,13,16-18,23,35-36H,4-9H2,1-3H3,(H9-,25,26,27,28,29,30,34,37,38,39,40,41,42,43,44,45,46,47)/q-1/t13-,16-,17-,18+,23-/m1/s1 |
| InChIKey | NCNYDGGYTDSUKJ-CUDSEXNASA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CC(=[N+]([O-])[O-])C(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O | | CACTVS 3.385 | CC(C(=O)NCCNC(=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)=[N+]([O-])[O-] | | CACTVS 3.385 | CC(C(=O)NCCNC(=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)=[N+]([O-])[O-] | | OpenEye OEToolkits 2.0.7 | CC(=[N+]([O-])[O-])C(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O | | ACDLabs 12.01 | n1c(c2c(nc1)n(cn2)C3OC(C(C3O)OP(=O)(O)O)COP(OP(OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)/C(C)=[N+](\[O-])[O-])(O)=O)(O)=O)N |
|
| Formula | C24 H39 N9 O19 P3 |
| Name | [1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylamino]-1-oxidanylidene-propan-2-ylidene]-bis(oxidanidyl)azanium |
| ChEMBL | |
| DrugBank | |
| ZINC |
|
| PDB chain | 6n94 Chain D Residue 302
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
