Ligand |
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| Ligand Name: 5'-O-[(S)-{[(S)-{[(2R,3R,4S)-3,4-DIHYDROXYPYRROLIDIN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]ADENOSINE | ||
| HET ID: A1R | PubChem: 6918639 | |
| DrugBank: - | ChEMBL: CHEMBL1230692 | |
| Canonical SMILES: O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(OC[C@H]2NC[C@@H]([C@@H]2O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | ||
| Standard InChI: InChI=1S/C15H24N6O12P2/c16-13-9-14(19-4-18-13)21(5-20-9)15-12(25)11(24)8(32-15)3-31-35(28,29)33-34(26,27)30-2-6-10(23)7(22)1-17-6/h4-8,10-12,15,17,22-25H,1-3H2,(H,26,27)(H,28,29)(H2,16,18,19)/t6-,7+,8-,10-,11-,12-,15-/m1/s1 | ||
| Molecular Formula: C15H24N6O12P2 | Mol. Weight: 542.3316 | Heavy Atoms: 35 |
| Charge: 0 | Is Chiral: True | logP: -2.1181 |
| HBD: 8 | HBA: 18 | TPSA: 293.71 |
| #Bonds: 45 | #Rotatable Bonds: 9 | Shape Complexity: 0.6666667 |
| Stereocomplexity: 0.6 | Ligand Type: Small Molecule | |
Binding Affinity |
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