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- ChemComp-VAB: 4-oxo-4-{[2-(prop-2-en-1-ylsulfanyl)-1,3-benzothiazol-6-yl]amino}... -

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Basic information

EntryDatabase: PDB chemical components / ID: VAB
NameName: 4-oxo-4-{[2-(prop-2-en-1-ylsulfanyl)-1,3-benzothiazol-6-yl]amino}butanoic acid

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Chemical information

Composition
Formula: C14H14N2O3S2 / Number of atoms: 35 / Formula weight: 322.403 / Formal charge: 0
Others

4aj4

Type: non-polymer / PDB classification: HETAIN / Three letter code: VAB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AJ4
History
Create componentFeb 15, 2012
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(O)CCC(=O)Nc1ccc2nc(SC/C=C)sc2c1
CACTVS 3.385OC(=O)CCC(=O)Nc1ccc2nc(SCC=C)sc2c1
OpenEye OEToolkits 1.9.2C=CCSc1nc2ccc(cc2s1)NC(=O)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCC(=O)Nc1ccc2nc(SCC=C)sc2c1
OpenEye OEToolkits 1.9.2C=CCSc1nc2ccc(cc2s1)NC(=O)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C14H14N2O3S2/c1-2-7-20-14-16-10-4-3-9(8-11(10)21-14)15-12(17)5-6-13(18)19/h2-4,8H,1,5-7H2,(H,15,17)(H,18,19)

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InChIKey

InChI 1.03MTRGAKUTJCSVKA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-oxo-4-{[2-(prop-2-en-1-ylsulfanyl)-1,3-benzothiazol-6-yl]amino}butanoic acid
OpenEye OEToolkits 1.9.24-oxidanylidene-4-[(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)amino]butanoic acid

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PDB entries

Showing all 1 items

PDB-4aj4:
rat LDHA in complex with 4-((2-allylsulfanyl-1,3-benzothizol-6-yl) amino)-4-oxo-butanoic acid

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