(Q27127358)

penicillenate (English)

6 October 2016

chemical formula

C₁₆H₁₇N₂O₄S⁻

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC(C)(C(C(=O)[O-])NC=C1C(=O)OC(=N1)CC2=CC=CC=C2)S

1 reference

penicillenate (English)

6 October 2016

isomeric SMILES

CC(C)([C@H](C(=O)[O-])NC=C1C(=O)OC(=N1)CC2=CC=CC=C2)S

1 reference

penicillenate (English)

InChI=1S/C16H18N2O4S/c1-16(2,23)13(14(19)20)17-9-11-15(21)22-12(18-11)8-10-6-4-3-5-7-10/h3-7,9,13,17,23H,8H2,1-2H3,(H,19,20)/p-1/t13-/m0/s1

6 October 2016

Identifiers

InChI

1 reference

penicillenate (English)

WGIWOHWWPXKJMS-ZDUSSCGKSA-M

6 October 2016

InChIKey

2 references

penicillenate (English)

6 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(2S)-2-{[(E)-(2-Benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]amino}-3-methyl-3-sulfanylbutanoate (English)

6 October 2016

1 reference

penicillenate (English)

6 October 2016

ChEBI ID

60541

mapping relation type

1 reference

Immune Epitope Database and Analysis Resource

benzylpenicillenate (English)

6 October 2016

1 reference

IEDB Epitope ID

138716