Chemical Components in the PDB

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VAB : Summary

Code

VAB

One-letter code

X

Molecule name

4-oxo-4-{[2-(prop-2-en-1-ylsulfanyl)-1,3-benzothiazol-6-yl]amino}butanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-oxo-4-{[2-(prop-2-en-1-ylsulfanyl)-1,3-benzothiazol-6-yl]amino}butanoic acid
OpenEye OEToolkits 1.9.2 4-oxidanylidene-4-[(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)amino]butanoic acid

Formula

C14 H14 N2 O3 S2

Formal charge

0

Molecular weight

322.403 Da

SMILES

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

IUPAC InChI

InChI=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)

IUPAC InChI key

MTRGAKUTJCSVKA-UHFFFAOYSA-N
VAB

wwPDB Information

Atom count

35 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-02-15

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned