Ligand |
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| Ligand Name: 2-amino-9-{5-O-[(R)-{[(S)-{dichloro[(R)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-O-methyl-beta-D-ribofuranosyl}-7-methyl-9H-purin-7-ium-6-olate | ||
| HET ID: 6G6 | PubChem: 137348463 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: CO[C@@H]1[C@H](O)[C@H](O[C@H]1n1c[n+](c2c1nc(N)nc2[O-])C)CO[P@](=O)(O[P@](=O)(C(P(=O)(O)O)(Cl)Cl)O)O | ||
| Standard InChI: InChI=1S/C13H20Cl2N5O13P3/c1-19-4-20(9-6(19)10(22)18-12(16)17-9)11-8(30-2)7(21)5(32-11)3-31-36(28,29)33-35(26,27)13(14,15)34(23,24)25/h4-5,7-8,11,21H,3H2,1-2H3,(H6-,16,17,18,22,23,24,25,26,27,28,29)/t5-,7-,8-,11-/m1/s1 | ||
| Molecular Formula: C13H20Cl2N5O13P3 | Mol. Weight: 618.1509 | Heavy Atoms: 36 |
| Charge: 0 | Is Chiral: True | logP: 0.4219 |
| HBD: 6 | HBA: 17 | TPSA: 302.38 |
| #Bonds: 42 | #Rotatable Bonds: 9 | Shape Complexity: 0.61538464 |
| Stereocomplexity: 0.46153846 | Ligand Type: Small Molecule | |
Binding Affinity |
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