Chemical Components in the PDB

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GBL : Summary

Code

GBL

One-letter code

X

Molecule name

GAMMA-BUTYROLACTONE

Synonyms

DIHYDROFURAN-2(3H)-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 dihydrofuran-2(3H)-one
OpenEye OEToolkits 1.5.0 oxolan-2-one

Formula

C4 H6 O2

Formal charge

0

Molecular weight

86.089 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1OCCC1
SMILES CACTVS 3.341 O=C1CCCO1
SMILES OpenEye OEToolkits 1.5.0 C1CC(=O)OC1
Canonical SMILES CACTVS 3.341 O=C1CCCO1
Canonical SMILES OpenEye OEToolkits 1.5.0 C1CC(=O)OC1

IUPAC InChI

InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2

IUPAC InChI key

YEJRWHAVMIAJKC-UHFFFAOYSA-N
GBL

wwPDB Information

Atom count

12 (6 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-01-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned