Chemical Components in the PDB

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6U6 : Summary

Code

6U6

One-letter code

X

Molecule name

3-(5-chloranyl-1,3-benzothiazol-2-yl)propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 3-(5-chloranyl-1,3-benzothiazol-2-yl)propanoic acid

Formula

C10 H8 Cl N O2 S

Formal charge

0

Molecular weight

241.694 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)CCc1sc2ccc(Cl)cc2n1
SMILES OpenEye OEToolkits 2.0.5 c1cc2c(cc1Cl)nc(s2)CCC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CCc1sc2ccc(Cl)cc2n1
Canonical SMILES OpenEye OEToolkits 2.0.5 c1cc2c(cc1Cl)nc(s2)CCC(=O)O

IUPAC InChI

InChI=1S/C10H8ClNO2S/c11-6-1-2-8-7(5-6)12-9(15-8)3-4-10(13)14/h1-2,5H,3-4H2,(H,13,14)

IUPAC InChI key

UMBLVHSXXWQLDL-UHFFFAOYSA-N
6U6

wwPDB Information

Atom count

23 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-06-24

Last modified at

2016-07-22

Status

Released

Obsoleted

Not Assigned