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CHEBI:180645 - 2CN113

Default Structure
ChEBI IDCHEBI:180645
ChEBI Name2CN113
Stars
DefinitionAn 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.
Last Modified4 October 2021
SubmitterMargaret Duesbury
DownloadsMolfile
FormulaC21H31N3O6S
Net Charge0
Average Mass453.561
Monoisotopic Mass453.19336
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CCC(N)=O
InChIInChI=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
InChIKeyXNUMKBHURGKYTO-JWSDNSILSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
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.
ChEBI Ontology
Outgoing Relation(s)
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  Source
benzyl N-[(1S)-1-{[(1E,3S)-5-carbamoyl-1-methanesulfonylpent-1-en-3-yl]carbamoyl}-3-methylbutyl]carbamateIUPAC
Cbz-Leu-Gln-VSChEBI
N-[(1E,3S)-6-amino-1-(methanesulfonyl)-6-oxohex-1-en-3-yl]-N2-[(benzyloxy)carbonyl]-L-leucinamideIUPAC
Citations