Ligand |
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| Ligand Name: 5'-O-[(R)-[(N-acetyl-L-alpha-aspartyl)amino](3-aminopropoxy)phosphoryl]adenosine | ||
| HET ID: 7MC | PubChem: 51049659 | |
| DrugBank: - | ChEMBL: CHEMBL1738756 | |
| Canonical SMILES: NCCCO[P@](=O)(NC(=O)[C@@H](NC(=O)C)CC(=O)O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N | ||
| Standard InChI: InChI=1S/C19H29N8O10P/c1-9(28)25-10(5-12(29)30)18(33)26-38(34,35-4-2-3-20)36-6-11-14(31)15(32)19(37-11)27-8-24-13-16(21)22-7-23-17(13)27/h7-8,10-11,14-15,19,31-32H,2-6,20H2,1H3,(H,25,28)(H,29,30)(H2,21,22,23)(H,26,33,34)/t10-,11+,14+,15+,19+,38+/m0/s1 | ||
| Molecular Formula: C19H29N8O10P | Mol. Weight: 560.4549 | Heavy Atoms: 38 |
| Charge: 0 | Is Chiral: True | logP: -0.3233 |
| HBD: 7 | HBA: 18 | TPSA: 286.17 |
| #Bonds: 45 | #Rotatable Bonds: 15 | Shape Complexity: 0.57894737 |
| Stereocomplexity: 0.31578946 | Ligand Type: Small Molecule | |
Binding Affinity |
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