CHEBI:180645 - 2CN113

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ChEBI Name 2CN113
ChEBI ID CHEBI:180645
Definition An oligopeptide that is N-[(1E,3S)-6-amino-1-(methanesulfonyl)-6-oxohex-1-en-3-yl]-N2-carboxy-L-leucinamide in which the carboxy group is protected by a Cbz group. It is a SARS-CoV-2 Nsp5 main protease inhibitor that inhibits SARS-CoV-2 replication.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Margaret Duesbury
Supplier Information
Download Molfile XML SDF
Formula C21H31N3O6S
Net Charge 0
Average Mass 453.550
Monoisotopic Mass 453.19336
InChI InChI=1S/C21H31N3O6S/c1-15(2)13-18(24-21(27)30-14-16-7-5-4-6-8-16)20(26)23-17(9-10-19(22)25)11-12-31(3,28)29/h4-8,11-12,15,17-18H,9-10,13-14H2,1-3H3,(H2,22,25)(H,23,26)(H,24,27)/b12-11+/t17-,18-/m0/s1
InChIKey XNUMKBHURGKYTO-JWSDNSILSA-N
SMILES CC(C)C[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)N[C@@H](CCC(N)=O)\C=C\S(C)(=O)=O
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor
An EC 3.4.22.* (cysteine endopeptidase) inhibitor that interferes with the action of SARS coronavirus main proteinase (EC 3.4.22.69).
anticoronaviral agent
Any antiviral agent which inhibits the activity of coronaviruses.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 2CN113 (CHEBI:180645) has role anticoronaviral agent (CHEBI:149553)
2CN113 (CHEBI:180645) has role EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor (CHEBI:147285)
2CN113 (CHEBI:180645) is a benzyl ester (CHEBI:90628)
2CN113 (CHEBI:180645) is a olefinic compound (CHEBI:78840)
2CN113 (CHEBI:180645) is a oligopeptide (CHEBI:25676)
2CN113 (CHEBI:180645) is a primary carboxamide (CHEBI:140324)
2CN113 (CHEBI:180645) is a secondary carboxamide (CHEBI:140325)
2CN113 (CHEBI:180645) is a sulfone (CHEBI:35850)
IUPAC Name
N-[(1E,3S)-6-amino-1-(methylsulfonyl)-6-oxohex-1-en-3-yl]-N2-[(benzyloxy)carbonyl]-L-leucinamide
Synonyms Sources
benzyl N-[(1S)-1-{[(1E,3S)-5-carbamoyl-1-methanesulfonylpent-1-en-3-yl]carbamoyl}-3-methylbutyl]carbamate IUPAC
Cbz-Leu-Gln-VS ChEBI
N-[(1E,3S)-6-amino-1-(methanesulfonyl)-6-oxohex-1-en-3-yl]-N2-[(benzyloxy)carbonyl]-L-leucinamide IUPAC
Citation Waiting for Citations Type Source
34544279 PubMed citation SUBMITTER
Last Modified
04 October 2021