Chemical Components in the PDB

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KKN : Summary

Code

KKN

One-letter code

X

Molecule name

3-methyl-2H-furo[2,3-c]pyran-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 3-methyl-2H-furo[2,3-c]pyran-2-one
OpenEye OEToolkits 1.7.6 3-methylfuro[2,3-c]pyran-2-one

Formula

C8 H6 O3

Formal charge

0

Molecular weight

150.131 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2OC1=COC=CC1=C2C
SMILES CACTVS 3.370 CC1=C2C=COC=C2OC1=O
SMILES OpenEye OEToolkits 1.7.6 CC1=C2C=COC=C2OC1=O
Canonical SMILES CACTVS 3.370 CC1=C2C=COC=C2OC1=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=C2C=COC=C2OC1=O

IUPAC InChI

InChI=1S/C8H6O3/c1-5-6-2-3-10-4-7(6)11-8(5)9/h2-4H,1H3

IUPAC InChI key

JUTMAMXOAOYKHT-UHFFFAOYSA-N
KKN

wwPDB Information

Atom count

17 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned