7R7H

Peptidomimetic nitrile warheads as SARS-CoV-2 3CL protease inhibitors

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	3C-like proteinase	polymer	306	33825.5	2	UniProt (P0DTD1) Pfam (PF05409) In PDB	Severe acute respiratory syndrome coronavirus 2 (2019-nCoV SARS-CoV-2)	3CL-PRO,3CLp,Main protease,Mpro,Non-structural protein 5,nsp5,SARS coronavirus main proteinase
2	A, B	N-[(2S)-1-({(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide	non-polymer		441.5	2	Chemie (4IT)
3		water	water		18.0	116	Chemie (HOH)

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	67651.1
Non-Polymers*	Number of molecules	2
	Total formula weight	883.0
All*	Total formula weight	68534.1

*Water molecules are not included.