Chemical Components in the PDB

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0NJ : Summary

Code

0NJ

One-letter code

X

Molecule name

2-(2-fluorophenyl)-6-methoxy-1,3-benzothiazole

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(2-fluorophenyl)-6-methoxy-1,3-benzothiazole
OpenEye OEToolkits 1.7.6 2-(2-fluorophenyl)-6-methoxy-1,3-benzothiazole

Formula

C14 H10 F N O S

Formal charge

0

Molecular weight

259.299 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc3ccccc3c1nc2ccc(OC)cc2s1
SMILES CACTVS 3.370 COc1ccc2nc(sc2c1)c3ccccc3F
SMILES OpenEye OEToolkits 1.7.6 COc1ccc2c(c1)sc(n2)c3ccccc3F
Canonical SMILES CACTVS 3.370 COc1ccc2nc(sc2c1)c3ccccc3F
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1ccc2c(c1)sc(n2)c3ccccc3F

IUPAC InChI

InChI=1S/C14H10FNOS/c1-17-9-6-7-12-13(8-9)18-14(16-12)10-4-2-3-5-11(10)15/h2-8H,1H3

IUPAC InChI key

PPGLEUILAOUYQO-UHFFFAOYSA-N
0NJ

wwPDB Information

Atom count

28 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-18

Last modified at

2012-08-31

Status

Released

Obsoleted

Not Assigned