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CHEBI:137676 - Cys(IAN)-Gly

ChEBI IDCHEBI:137676
ChEBI NameCys(IAN)-Gly
Stars
DefinitionAn S-conjugate in which the mercapto hydrogen of L-cysteinylglycine has been replaced by a cyano(indol-3-yl)methyl group.
Last Modified6 July 2017
SubmitterSteve
DownloadsMolfile
FormulaC15H16N4O3S
Net Charge0
Average Mass332.385
Monoisotopic Mass332.09431
SMILESN#CC(SC[C@H](N)C(=O)NCC(=O)O)c1cnc2ccccc12
InChIInChI=1S/C15H16N4O3S/c16-5-13(10-6-18-12-4-2-1-3-9(10)12)23-8-11(17)15(22)19-7-14(20)21/h1-4,6,11,13,18H,7-8,17H2,(H,19,22)(H,20,21)/t11-,13?/m0/s1
InChIKeyKRSCQOPJLNSQDL-AMGKYWFPSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Cys(IAN)-Gly (CHEBI:137676) has functional parent L-cysteinylglycine (CHEBI:4047)
Cys(IAN)-Gly (CHEBI:137676) has functional parent indole-3-acetonitrile (CHEBI:17566)
Cys(IAN)-Gly (CHEBI:137676) is a S-conjugate (CHEBI:64987)
Cys(IAN)-Gly (CHEBI:137676) is a dipeptide (CHEBI:46761)
Cys(IAN)-Gly (CHEBI:137676) is a indoles (CHEBI:24828)
Cys(IAN)-Gly (CHEBI:137676) is a nitrile (CHEBI:18379)
Cys(IAN)-Gly (CHEBI:137676) is tautomer of Cys(IAN)-Gly zwitterion (CHEBI:136832)
Incoming Relation(s)
Cys(IAN)-Gly zwitterion (CHEBI:136832) is tautomer of Cys(IAN)-Gly (CHEBI:137676)
IUPAC Name 
S-[cyano(1H-indol-3-yl)methyl]-L-cysteinylglycine
Synonyms  Source
L-Cys(IAN)-GlyChEBI
2-(glycyl--S-yl)-2-(1H-indol-3-yl)-acetonitrileMetaCyc
IAN-glycylcysteine conjugateChEBI
indole-3-acetonitrile-glycylcysteine conjugateMetaCyc
S-[cyano(indol-3-yl)methyl]cysteinylglycineChEBI
S-[cyano(indol-3-yl)methyl]-L-cysteinylglycineChEBI
Manual XrefsDatabases
CPD-12635MetaCyc