Ligand |
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| Ligand Name: [[(2~{R},3~{R},4~{S},5~{R})-5-[2-chloranyl-6-[(phenylmethyl)amino]purin-9-yl]-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid | ||
| HET ID: QCQ | PubChem: 130206040 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: F[C@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc(Cl)nc2NCc1ccccc1)CO[P@@](=O)(CP(=O)(O)O)O | ||
| Standard InChI: InChI=1S/C18H21ClFN5O8P2/c19-18-23-15(21-6-10-4-2-1-3-5-10)13-16(24-18)25(8-22-13)17-12(20)14(26)11(33-17)7-32-35(30,31)9-34(27,28)29/h1-5,8,11-12,14,17,26H,6-7,9H2,(H,30,31)(H,21,23,24)(H2,27,28,29)/t11-,12+,14-,17-/m1/s1 | ||
| Molecular Formula: C18H21ClFN5O8P2 | Mol. Weight: 551.787 | Heavy Atoms: 35 |
| Charge: 0 | Is Chiral: True | logP: 2.0984 |
| HBD: 5 | HBA: 13 | TPSA: 208.77 |
| #Bonds: 42 | #Rotatable Bonds: 9 | Shape Complexity: 0.3888889 |
| Stereocomplexity: 0.2777778 | Ligand Type: Small Molecule | |
Binding Affinity |
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