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3N1 : Summary

Code

3N1

One-letter code

X

Molecule name

(5-chloro-3-methyl-1-benzothiophen-2-yl)acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (5-chloro-3-methyl-1-benzothiophen-2-yl)acetic acid
OpenEye OEToolkits 1.7.0 2-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethanoic acid

Formula

C11 H9 Cl O2 S

Formal charge

0

Molecular weight

240.706 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)Cc2sc1ccc(Cl)cc1c2C
SMILES CACTVS 3.370 Cc1c(CC(O)=O)sc2ccc(Cl)cc12
SMILES OpenEye OEToolkits 1.7.0 Cc1c2cc(ccc2sc1CC(=O)O)Cl
Canonical SMILES CACTVS 3.370 Cc1c(CC(O)=O)sc2ccc(Cl)cc12
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1c2cc(ccc2sc1CC(=O)O)Cl

IUPAC InChI

InChI=1S/C11H9ClO2S/c1-6-8-4-7(12)2-3-9(8)15-10(6)5-11(13)14/h2-4H,5H2,1H3,(H,13,14)

IUPAC InChI key

QNJIHQOPIPJYLU-UHFFFAOYSA-N
3N1

wwPDB Information

Atom count

24 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-05-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned