Conformation of ferf-butoxycarbonyl-glycyl-dehydroalanyl-glycine methyl ester in the crystalline state and calculated in the gas phase

Krzysztof Ejsmont; Roman Gajda; Maciej Makowski

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Conformation of ferf-butoxycarbonyl-glycyl-dehydroalanyl-glycine methyl ester in the crystalline state and calculated in the gas phase

机译：构象的甲基酯的结晶状态在气相计算

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摘要

tert-Butoxycarbonylglycyl-dehydroalanyl-glycine methyl ester (systematic name: methyl {2-[(fert-butoxycarbonylamino)-acetamido]prop-2-enamido}acetate) (Boc0-Gly1-AAla2-Gly3-OMe), C13H21N3O6, has been structurally characterized by single-crystal X-ray diffraction and by density functional theory (DFT) calculations at the B3LYP/6-3U+G level. The peptide chain in both the solid-state and calculated structures adopts neither beta nor y turns. All amino acid residues in the tripeptide sequence are linked trans to each other. The bond lengths and valence, angles of the ammo acid units in the crystal structure and gas phase are comparable. However, the conformation of the third glycyl residue (Gly3) is different in the crystalline state and in the gas phase. It is stabilized in the calculated structure by an additional intramolecular short contact between Gly3 NH and methyl ester COMe groups.

机译：tert-Butoxycarbonylglycyl-dehydroalanyl-glycine甲酯(学名:甲基

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来源
《Acta crystallographica.Section D. Biological crystallography》 |2007年第2期|o80-83|共4页
作者
Krzysztof Ejsmont; Roman Gajda; Maciej Makowski;
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作者单位

lnstitute of Chemistry, University of Opole, Oleska 48, 45-052 Opole, Poland, and;

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原文格式 PDF
正文语种英语
中图分类化学;
关键词
glycine methyl ester; gaseous phase; Gasesesters;

机译：甘氨酸甲酯;气相;Gasesesters;

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Conformation of ferf-butoxycarbonyl-glycyl-dehydroalanyl-glycine methyl ester in the crystalline state and calculated in the gas phase

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