Chemical Components in the PDB

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ISN : Summary

Code

ISN

One-letter code

X

Molecule name

ISATIN

Systematic names

ProgramVersionName
ACDLabs 10.04 1H-indole-2,3-dione
OpenEye OEToolkits 1.5.0 1H-indole-2,3-dione

Formula

C8 H5 N O2

Formal charge

0

Molecular weight

147.131 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2c1ccccc1NC2=O
SMILES CACTVS 3.341 O=C1Nc2ccccc2C1=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C(=O)C(=O)N2
Canonical SMILES CACTVS 3.341 O=C1Nc2ccccc2C1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C(=O)C(=O)N2

IUPAC InChI

InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)

IUPAC InChI key

JXDYKVIHCLTXOP-UHFFFAOYSA-N
ISN

wwPDB Information

Atom count

16 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned