Ab initio calculations for N-methyl-1-(N′-acetylamino)-t-2-phenylcyclohexane-r-1-carboxamide: a γ-turn mimetic

Add time:08/15/2019    Source:sciencedirect.com

An ab initio quantum mechanical study of the conformational preferences of N-methyl-1-(N′-acetylamino)-t-2-phenylcyclohexane-r-1-carboxamide, a cyclic analogue of phenylalanine MeNH-c6Phe-CONHMe), has been performed at the HF/3-21G and HF/6-31G∗ computational levels. Results show a γ-turn geometry. Furthermore, this report describes the synthesis of the above peptide analogue in its racemic form.

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