Chemical Components in the PDB

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0FN : Summary

Code

0FN

One-letter code

X

Molecule name

1,3-dioxo-2,3-dihydro-1H-indene-2-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 1,3-dioxo-2,3-dihydro-1H-indene-2-carbonitrile
OpenEye OEToolkits 1.7.6 1,3-bis(oxidanylidene)indene-2-carbonitrile

Formula

C10 H5 N O2

Formal charge

0

Molecular weight

171.152 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c1ccccc1C(=O)C2C#N
SMILES CACTVS 3.370 O=C1C(C#N)C(=O)c2ccccc12
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)C(=O)C(C2=O)C#N
Canonical SMILES CACTVS 3.370 O=C1C(C#N)C(=O)c2ccccc12
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)C(=O)C(C2=O)C#N

IUPAC InChI

InChI=1S/C10H5NO2/c11-5-8-9(12)6-3-1-2-4-7(6)10(8)13/h1-4,8H

IUPAC InChI key

GKEKUQYTCADDSQ-UHFFFAOYSA-N
0FN

wwPDB Information

Atom count

18 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-04

Last modified at

2012-03-16

Status

Released

Obsoleted

Not Assigned