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

2021-03-01

Status

Released

Obsoleted

Not Assigned



GBL : Atoms of Molecule

Total Number of Atoms: 12
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CA C CA N N N 0 0.091 1.24 -0.016
2 C C C N N N 0 -0.803 0.02 0.024
3 O O O N N N 0 -2.007 0.037 -0.078
4 CB C CB N N N 0 1.527 0.682 0.095
5 CG C CG N N N 0 1.318 -0.818 -0.212
6 OD O OD N N N 0 -0.06 -1.082 0.196
7 HAC1 H 1HAC N N N 0 -0.037 1.773 -0.958
8 HAC2 H 2HAC N N N 0 -0.127 1.898 0.826
9 HBC1 H 1HBC N N N 0 2.181 1.143 -0.645
10 HBC2 H 2HBC N N N 0 1.921 0.821 1.102
11 HGC1 H 1HGC N N N 0 1.447 -1.01 -1.277
12 HGC2 H 2HGC N N N 0 2.008 -1.426 0.372



GBL : Chemical Bonds

Total Number of Bonds: 12
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CA C C C sing 1.51 N N
2 CA CB C C sing 1.54 N N
3 CA HAC1 C H sing 1.09 N N
4 CA HAC2 C H sing 1.09 N N
5 C O C O doub 1.21 N N
6 C OD C O sing 1.34 N N
7 CB CG C C sing 1.55 N N
8 CB HBC1 C H sing 1.09 N N
9 CB HBC2 C H sing 1.09 N N
10 CG OD C O sing 1.46 N N
11 CG HGC1 C H sing 1.09 N N
12 CG HGC2 C H sing 1.09 N N



GBL : Used in PDB Entries

Total Number of PDB Entries: 10
Ligand Code PDB Entry ID Type Total Distinct
GBL 2cbi Open in New Window Bound ligand 2 1
GBL 2vwd Open in New Window Bound ligand 8 1
GBL 2wd1 Open in New Window Bound ligand 2 1
GBL 3f66 Open in New Window Bound ligand 5 1
GBL 3sfz Open in New Window Bound ligand 5 1
GBL 3shf Open in New Window Bound ligand 2 1
GBL 4ehq Open in New Window Bound ligand 4 1
GBL 4knb Open in New Window Bound ligand 3 1
GBL 4r1v Open in New Window Bound ligand 3 1
GBL 7d9x Open in New Window Bound ligand 3 1