CHEBI:94549 - (2S,5S,6R)-6-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]-oxomethyl]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-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]-oxomethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
ChEBI ID CHEBI:94549
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C19H18ClN3O5S
Net Charge 0
Average Mass 435.883
Monoisotopic Mass 435.06557
InChI InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17+/m1/s1
InChIKey LQOLIRLGBULYKD-KEYYUXOJSA-N
SMILES CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)N[C@H]3[C@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O
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-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]-oxomethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CHEBI:94549) is a penicillin (CHEBI:17334)
Manual Xref Database
LSM-5392 LINCS
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