EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:94315 - 3,3-dimethyl-6-[[(5-methyl-3-phenyl-4-isoxazolyl)-oxomethyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

ChEBI IDCHEBI:94315
ChEBI Name3,3-dimethyl-6-[[(5-methyl-3-phenyl-4-isoxazolyl)-oxomethyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Stars
DownloadsMolfile
FormulaC19H19N3O5S
Net Charge0
Average Mass401.444
Monoisotopic Mass401.10454
SMILESCc1onc(-c2ccccc2)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
InChIInChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)
InChIKeyUWYHMGVUTGAWSP-UHFFFAOYSA-N
Roles Classification
Chemical Roles:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
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.
antimicrobial agent  A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
antimicrobial agent  A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
ChEBI Ontology
Outgoing Relation(s)
3,3-dimethyl-6-[[(5-methyl-3-phenyl-4-isoxazolyl)-oxomethyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CHEBI:94315) is a penicillin (CHEBI:17334)
Manual XrefsDatabases
LSM-4952LINCS