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| Ligand ID | YLY |
| InChI | InChI=1S/C22H35N8O9P/c1-11-5-7-25-14(11)20(33)26-6-3-2-4-12(23)22(34)39-40(35,36)37-8-13-16(31)17(32)21(38-13)30-10-29-15-18(24)27-9-28-19(15)30/h9-14,16-17,21,25,31-32H,2-8,23H2,1H3,(H,26,33)(H,35,36)(H2,24,27,28)/t11-,12-,13+,14+,16+,17-,21-/m1/s1 |
| InChIKey | MLNCIGVKMPQTPJ-CWEHIGOWSA-N |
| SMILES | | Software | SMILES |
|---|
| ACDLabs 10.04 | O=C(NCCCCC(N)C(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C4NCCC4C | | OpenEye OEToolkits 1.5.0 | CC1CCNC1C(=O)NCCCCC(C(=O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N | | OpenEye OEToolkits 1.5.0 | C[C@@H]1CCN[C@@H]1C(=O)NCCCC[C@H](C(=O)O[P@](=O)(O)OC[C@H]2[C@@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N | | CACTVS 3.341 | C[C@@H]1CCN[C@@H]1C(=O)NCCCC[C@@H](N)C(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)n3cnc4c(N)ncnc34 | | CACTVS 3.341 | C[CH]1CCN[CH]1C(=O)NCCCC[CH](N)C(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34 |
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| Formula | C22 H35 N8 O9 P |
| Name | (2R)-2-AMINO-6-({[(2S,3R)-3-METHYLPYRROLIDIN-2-YL]CARBONYL}AMINO)HEXANOYL [(2S,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL HYDROGEN (R)-PHOSPHATE |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000016052422
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| PDB chain | 2zim Chain A Residue 1
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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