Ligand |
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| Ligand Name: 5'-O-[(S)-({5-[(2R,3aS,4S,6aR)-2-hydroxyhexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}oxy){[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]adenosine | ||
| HET ID: F5D | PubChem: 132473020 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: O[C@@H]1N[C@@H]2[C@H](N1)[C@@H](SC2)CCCCC(=O)O[P@@](=O)(O[P@](=O)(OP(=O)(O)O)O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N | ||
| Standard InChI: InChI=1S/C20H32N7O15P3S/c21-17-14-18(23-7-22-17)27(8-24-14)19-16(30)15(29)10(39-19)5-38-45(37,42-44(35,36)41-43(32,33)34)40-12(28)4-2-1-3-11-13-9(6-46-11)25-20(31)26-13/h7-11,13,15-16,19-20,25-26,29-31H,1-6H2,(H,35,36)(H2,21,22,23)(H2,32,33,34)/t9-,10+,11-,13-,15+,16+,19+,20+,45-/m0/s1 | ||
| Molecular Formula: C20H32N7O15P3S | Mol. Weight: 735.49225 | Heavy Atoms: 46 |
| Charge: 0 | Is Chiral: True | logP: 0.0424 |
| HBD: 9 | HBA: 23 | TPSA: 384.22 |
| #Bonds: 58 | #Rotatable Bonds: 15 | Shape Complexity: 0.7 |
| Stereocomplexity: 0.5 | Ligand Type: Small Molecule | |
Binding Affinity |
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