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CHEBI:180646 - 2CN115

ChEBI IDCHEBI:180646
ChEBI Name2CN115
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 (3-ethynylphenyl)methyl group. It is a SARS-CoV-2 Nsp5 main protease inhibitor that inhibits SARS-CoV-2 replication.
Last Modified4 October 2021
SubmitterMargaret Duesbury
DownloadsMolfile
FormulaC23H31N3O6S
Net Charge0
Average Mass477.583
Monoisotopic Mass477.19336
SMILESC#Cc1cccc(COC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CCC(N)=O)c1
InChIInChI=1S/C23H31N3O6S/c1-5-17-7-6-8-18(14-17)15-32-23(29)26-20(13-16(2)3)22(28)25-19(9-10-21(24)27)11-12-33(4,30)31/h1,6-8,11-12,14,16,19-20H,9-10,13,15H2,2-4H3,(H2,24,27)(H,25,28)(H,26,29)/b12-11+/t19-,20-/m0/s1
InChIKeyAYTVESLXVZAGIT-ARZGSZHJSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
anticoronaviral agent  Any antiviral agent which inhibits the activity of coronaviruses.
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).
ChEBI Ontology
Outgoing Relation(s)
2CN115 (CHEBI:180646) has role anticoronaviral agent (CHEBI:149553)
2CN115 (CHEBI:180646) has role EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor (CHEBI:147285)
2CN115 (CHEBI:180646) is a carboxylic ester (CHEBI:33308)
2CN115 (CHEBI:180646) is a olefinic compound (CHEBI:78840)
2CN115 (CHEBI:180646) is a oligopeptide (CHEBI:25676)
2CN115 (CHEBI:180646) is a primary carboxamide (CHEBI:140324)
2CN115 (CHEBI:180646) is a secondary carboxamide (CHEBI:140325)
2CN115 (CHEBI:180646) is a sulfone (CHEBI:35850)
2CN115 (CHEBI:180646) is a terminal acetylenic compound (CHEBI:73477)
IUPAC Name 
N-[(1E,3S)-6-amino-1-(methylsulfonyl)-6-oxohex-1-en-3-yl]-N2-{[(3-ethynylbenzyl)oxy]carbonyl}-L-leucinamide
Synonyms  Source
N-[(1E,3S)-6-amino-1-(methanesulfonyl)-6-oxohex-1-en-3-yl]-N2-{[(3-ethynylphenyl)methoxy]carbonyl}-L-leucinamideIUPAC
AL-Cbz-Leu-Gln-VSChEBI
(3-ethynylphenyl)methyl N-[(1S)-1-{[(1E,3S)-5-carbamoyl-1-methanesulfonylpent-1-en-3-yl]carbamoyl}-3-methylbutyl]carbamateIUPAC
Citations