Chemical Components in the PDB

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0OB : Summary

Code

0OB

One-letter code

X

Molecule name

3-(1-benzothiophen-2-yl)propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(1-benzothiophen-2-yl)propanoic acid
OpenEye OEToolkits 1.7.6 3-(1-benzothiophen-2-yl)propanoic acid

Formula

C11 H10 O2 S

Formal charge

0

Molecular weight

206.261 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCc2sc1ccccc1c2
SMILES CACTVS 3.370 OC(=O)CCc1sc2ccccc2c1
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)cc(s2)CCC(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)CCc1sc2ccccc2c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)cc(s2)CCC(=O)O

IUPAC InChI

InChI=1S/C11H10O2S/c12-11(13)6-5-9-7-8-3-1-2-4-10(8)14-9/h1-4,7H,5-6H2,(H,12,13)

IUPAC InChI key

KWKJBEPHOXIJJN-UHFFFAOYSA-N
0OB

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-30

Last modified at

2012-10-05

Status

Released

Obsoleted

Not Assigned