8R16

Structure of compound 12 bound to SARS-CoV-2 main protease

8R16 の概要

• エントリーDOI: 10.2210/pdb8r16/pdb
• 分子名称: 3C-like proteinase, 1-[6,7-bis(chloranyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-methylpyridin-3-yl)ethanone, CHLORIDE ION, ... (7 entities in total)
• 機能のキーワード: fragment, inhibitor, protease, hydrolase
• 由来する生物種: Severe acute respiratory syndrome coronavirus 2
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 68894.43

構造登録者

Mac Sweeney, A.,Hazemann, J. (登録日: 2023-11-01, 公開日: 2024-02-07)

• 主引用文献: Mac Sweeney, A.,Hazemann, J.; Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches; To Be Published,

実験手法

X-RAY DIFFRACTION (1.3 Å)