CHEBI:94447 - (2S,5S,6R)-6-[[2-carboxy-1-oxo-2-(3-thiophenyl)ethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name (2S,5S,6R)-6-[[2-carboxy-1-oxo-2-(3-thiophenyl)ethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
ChEBI ID CHEBI:94447
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C15H16N2O6S2
Net Charge 0
Average Mass 384.430
Monoisotopic Mass 384.04498
InChI InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7?,8-,9+,12+/m1/s1
InChIKey OHKOGUYZJXTSFX-CDLSRNGISA-N
SMILES CC1([C@@H](N2[C@@H](S1)[C@@H](C2=O)NC(=O)C(C3=CSC=C3)C(=O)O)C(=O)O)C
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.
(via penicillin )
antimicrobial agent
A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
(via heterocyclic antibiotic )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing (2S,5S,6R)-6-[[2-carboxy-1-oxo-2-(3-thiophenyl)ethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CHEBI:94447) is a penicillin (CHEBI:17334)
Manual Xref Database
LSM-5160 LINCS
View more database links