| Autor: |
Ivachtchenko, Alexandre V., Kovalenko, Sergiy M., Kravchenko, Dmitry V., Mitkin, Oleg D., Ivanov, Vladimir V., Langer, Thierry |
| Předmět: |
|
| Zdroj: |
Acta Crystallographica Section E: Crystallographic Communications; Jan2020, Vol. 76 Issue 1, p12-17, 11p |
| Abstrakt: |
The title compound, C15H22N4O5S, was prepared via alkylation of 3-(chloro- methyl)-5-(pentan-3-yl)-1,2,4-oxadiazole in anhydrous dioxane in the presence of triethylamine. The thiadiazine ring has an envelope conformation with the S atom displaced by 0.4883 (6) Å from the mean plane through the other five atoms. The planar 1,2,4-oxadiazole ring is inclined to the mean plane of the thiadiazine ring by 77.45 (11)°. In the crystal, molecules are linked by C--H ⋯ N hydrogen bonds, forming chains propagating along the b-axis direction. Hirshfeld surface analysis and two-dimensional fingerprint plots have been used to analyse the intermolecular contacts present in the crystal. Molecular docking studies were use to evaluate the title compound as a potential system that interacts effectively with the capsid of the Hepatitis B virus (HBV), supported by an experimental in vitro HBV replication model. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
|
