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CHEBI:95334 - N,N'-bis(phenylmethyl)ethane-1,2-diamine (5R,6R)-3,3-dimethyl-7-oxo-6-[(1-oxo-2-phenoxyethyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

ChEBI IDCHEBI:95334
ChEBI NameN,N'-bis(phenylmethyl)ethane-1,2-diamine (5R,6R)-3,3-dimethyl-7-oxo-6-[(1-oxo-2-phenoxyethyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
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DownloadsMolfile
Formula2C16H18N2O5S.C16H20N2
Net Charge0
Average Mass941.142
Monoisotopic Mass940.34993
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O.CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O.c1ccc(CNCCNCc2ccccc2)cc1
InChIInChI=1S/2C16H18N2O5S.C16H20N2/c2*1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2/t2*11-,12?,14-;/m11./s1
InChIKeyBBTOYUUSUQNIIY-ZTWPQOGYSA-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)
N,N'-bis(phenylmethyl)ethane-1,2-diamine (5R,6R)-3,3-dimethyl-7-oxo-6-[(1-oxo-2-phenoxyethyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CHEBI:95334) is a penicillin (CHEBI:17334)
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