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| Ligand ID | EAD |
| InChI | InChI=1S/C29H36N8O15P2/c1-2-14-7-13(3-5-32-14)20(38)15-4-6-36(8-16(15)26(31)43)28-23(41)21(39)17(50-28)9-48-53(44,45)52-54(46,47)49-10-18-22(40)24(42)29(51-18)37-12-35-19-25(30)33-11-34-27(19)37/h3-8,11-12,15,17-18,21-24,28-29,39-42H,2,9-10H2,1H3,(H2,31,43)(H,44,45)(H,46,47)(H2,30,33,34)/t15-,17+,18+,21+,22+,23+,24+,28+,29+/m0/s1 |
| InChIKey | KVEIKWLOSUPDGF-OYBINNFYSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | CCc1cc(ccn1)C(=O)[CH]2C=CN(C=C2C(N)=O)[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 | | OpenEye OEToolkits 1.7.5 | CCc1cc(ccn1)C(=O)[C@H]2C=CN(C=C2C(=O)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O | | OpenEye OEToolkits 1.7.5 | CCc1cc(ccn1)C(=O)C2C=CN(C=C2C(=O)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O | | CACTVS 3.385 | CCc1cc(ccn1)C(=O)[C@H]2C=CN(C=C2C(N)=O)[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 |
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| Formula | C29 H36 N8 O15 P2 |
| Name | {(2R,3S,4R,5R)-5-[(4S)-3-(AMINOCARBONYL)-4-(2-ETHYLISONICOTINOYL)PYRIDIN-1(4H)-YL]-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL}METHYL [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE;
2-ETHYL-ISONICOTINIC-ACYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000098208819
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| PDB chain | 2h9i Chain A Residue 300
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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