Ligand |
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| Ligand Name: [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[[(1~{E},3~{Z})-5-azanyl-4-oxidanyl-5-oxidanylidene-penta-1,3-dienyl]-methanoyl-amino]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | ||
| HET ID: L3W | PubChem: 146676952 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: O=CN([C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO[P@@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)/C=C/C=C(/C(=O)N)O | ||
| Standard InChI: InChI=1S/C21H29N7O16P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(34)14(32)11(43-21)5-41-46(38,39)44-45(36,37)40-4-10-13(31)15(33)20(42-10)27(8-29)3-1-2-9(30)18(23)35/h1-3,6-8,10-11,13-16,20-21,30-34H,4-5H2,(H2,23,35)(H,36,37)(H,38,39)(H2,22,24,25)/b3-1+,9-2-/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 | ||
| Molecular Formula: C21H29N7O16P2 | Mol. Weight: 697.43976 | Heavy Atoms: 46 |
| Charge: 0 | Is Chiral: True | logP: -1.4583 |
| HBD: 9 | HBA: 23 | TPSA: 374.54 |
| #Bonds: 57 | #Rotatable Bonds: 14 | Shape Complexity: 0.47619048 |
| Stereocomplexity: 0.47619048 | Ligand Type: Small Molecule | |
Binding Affinity |
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