KNI-272, a highly selective and potent peptidic HIV protease inhibitor

Doi, M Ishida, T Katsuya, Y Sasaki, M Taniguchi, T Hasegawa, H Mimoto, T Kiso, Y

M. Doi et al., KNI-272, a highly selective and potent peptidic HIV protease inhibitor, ACT CRYST C, 57, 2001, pp. 1333-1335

14

INGLESE

Article

Physical Chemistry/Chemical Physics

ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS

0108-2701 → ACNP

57

2001

11

1333 - 1335

ISI

0108-2701(200111)57:<1333:KAHSAP>2.0.ZU;2-X

Kynostatin {KNI-272; systematic name: 3-[3-benzyl-2-hydroxy-9-(isoquinolin- 5-yloxy)-6-methylsulfanylmethyl-5,8-dioxo-4,7-diazanonanoyl]-N-tert-butyl-1 ,3-thiazolane-4-carboxamide}, a highly selective and potent HIV protease in hibitor containing allophenylnorstatin [(2S,3S)-3-amino-2-hydroxy-4-phenylb utyric acid], has been crystallized as the hydrate, C33H41N5O6S2.0.803H(2)O , from aqueous hexylene glycol. The observed disorder of the phenyl group i n the structure is related to the mode of hydration. The backbone conformat ion of the molecule is twisted and the overall conformation of the free inh ibitor is similar to that observed in its complex with HIV protease.