CHEBI:42719 - benzylpenicilloyl-benzylamine

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ChEBI Name benzylpenicilloyl-benzylamine
ChEBI ID CHEBI:42719
Definition A monocarboxylic acid amide formed between benzylpenicillin and benzylamine.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C23H27N3O4S
Net Charge 0
Average Mass 441.54300
Monoisotopic Mass 441.17223
InChI InChI=1S/C23H27N3O4S/c1-23(2)19(22(29)30)26-21(31-23)18(20(28)24-14-16-11-7-4-8-12-16)25-17(27)13-15-9-5-3-6-10-15/h3-12,18-19,21,26H,13-14H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)/t18-,19+,21-/m1/s1
InChIKey UDMBRVGTYILYDX-SVFBPWRDSA-N
SMILES [H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
Biological Role(s): allergen
A chemical compound, or part thereof, which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing benzylpenicilloyl-benzylamine (CHEBI:42719) has functional parent benzylamine (CHEBI:40538)
benzylpenicilloyl-benzylamine (CHEBI:42719) has functional parent benzylpenicillin (CHEBI:18208)
benzylpenicilloyl-benzylamine (CHEBI:42719) has part benzylpenicilloyl group (CHEBI:53702)
benzylpenicilloyl-benzylamine (CHEBI:42719) has role allergen (CHEBI:50904)
benzylpenicilloyl-benzylamine (CHEBI:42719) is a monocarboxylic acid amide (CHEBI:29347)
benzylpenicilloyl-benzylamine (CHEBI:42719) is a thiazolidinemonocarboxylic acid (CHEBI:48875)
IUPAC Name
(2R,4S)-2-{(1R)-2-(benzylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Synonyms Sources
(2R,4S)-2-[(R)-BENZYLCARBAMOYL-PHENYLACETYL-METHYL]-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID PDBeChem
BPO-BA ChEBI
Manual Xrefs Databases
DB07806 DrugBank
G23 PDBeChem
View more database links
Registry Numbers Types Sources
632045 Beilstein Registry Number Beilstein
632045 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
1955637 PubMed citation Europe PMC
3240436 PubMed citation Europe PMC
7544181 PubMed citation Europe PMC
Last Modified
08 March 2019