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CHEBI:139250 - NBD-N(Me)-DβA-OH

ChEBI IDCHEBI:139250
ChEBI NameNBD-N(Me)-DβA-OH
Stars
ASCII NameNBD-N(Me)-DbetaA-OH
DefinitionA dipeptide comprising in sequence α-aspartyl and β-alanyl residues, to the nitrogen of the aspartyl residue of which are linked both a methyl group and a 7-nitro-2,1,3-benzoxadiazol-4-yl moiety.
Last Modified8 December 2017
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC14H15N5O8
Net Charge0
Average Mass381.301
Monoisotopic Mass381.09206
SMILESCN(c1ccc([N+](=O)[O-])c2nonc12)[C@@H](CC(=O)O)C(=O)NCCC(=O)O
InChIInChI=1S/C14H15N5O8/c1-18(9(6-11(22)23)14(24)15-5-4-10(20)21)7-2-3-8(19(25)26)13-12(7)16-27-17-13/h2-3,9H,4-6H2,1H3,(H,15,24)(H,20,21)(H,22,23)/t9-/m0/s1
InChIKeyZVCZBCQZSKITFI-VIFPVBQESA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Application:
peptide probe  A probe that is a small labelled and chemical active peptide which has been structurally modified for reacting with, for example, the β-lactam moieties of various penicillin-type compounds.
ChEBI Ontology
Outgoing Relation(s)
NBD-N(Me)-DβA-OH (CHEBI:139250) has role peptide probe (CHEBI:139246)
NBD-N(Me)-DβA-OH (CHEBI:139250) is a dipeptide (CHEBI:46761)
IUPAC Name 
N-methyl-N-(7-nitro-2,1,3-benzoxadiazol-4-yl)-L-α-aspartyl-β-alanine
Synonym  Source
N-methyl-N-(7-nitro-2,1,3-benzoxadiazol-4-yl)-Asp-βAla-OHChEBI
Citations