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盐酸H-d-苯丙氨酸-d-脯氨酸-甘氨酸甲酯一水合物

H-d-Phe-d-Pro-Gly methyl ester hydro-chloride monohydrate.

作者信息

Doi Mitsunobu, Ichimiya Yuko, Asano Akiko

机构信息

Osaka University of Pharmaceutical Sciences, 4-20-1 Nasahara, Takatsuki, Osaka 569-1094, Japan.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2008 Mar 12;64(Pt 4):o704. doi: 10.1107/S160053680800528X.

Abstract

The conformation of the title tripeptide methyl ester hydro-chloride monohydrate, 1-[2-(methoxycarbonylmethylaminocarbonyl)pyrrolidin-1-ylcarbonyl]-2-phenylethanaminium chloride monohydrate, C(17)H(24)N(3)O(4) (+)·Cl(-)·H(2)O, is extended, but the structure cannot be classified as any typical secondary structure. Interactions through water molecules and chloride ions were formed, in addition to peptide-peptide hydrogen bonds, stabilizing the molecular packing. In comparison with the previous β-turn structure of the Phe-d-Pro-Gly analogue [Doi, Ichimiya & Asano (2007 ▶). Acta Cryst. E63, o4691], it was suggested that the difference between the chiralities of Phe and Pro residues of the title compound is important to induce the β-turn structure.

摘要

标题化合物盐酸三肽甲酯一水合物,即1-[2-(甲氧羰基甲基氨基羰基)吡咯烷-1-基羰基]-2-苯基乙铵氯化物一水合物,C(17)H(24)N(3)O(4) (+)·Cl(-)·H(2)O,其构象是伸展的,但该结构不能归类为任何典型的二级结构。除了肽-肽氢键外,还通过水分子和氯离子形成相互作用,稳定了分子堆积。与之前报道的Phe-d-Pro-Gly类似物的β-转角结构[土井、市宫和浅野(2007年▶)。《晶体学报》E63,o4691]相比,表明标题化合物中Phe和Pro残基手性的差异对于诱导β-转角结构很重要。

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