Chemical Components in the PDB

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CBG : Summary

Code

CBG

One-letter code

X

Molecule name

PROPANAL

Systematic names

ProgramVersionName
ACDLabs 10.04 propanal
OpenEye OEToolkits 1.5.0 propanal

Formula

C3 H6 O

Formal charge

0

Molecular weight

58.079 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=CCC
SMILES CACTVS 3.341 CCC=O
SMILES OpenEye OEToolkits 1.5.0 CCC=O
Canonical SMILES CACTVS 3.341 CCC=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCC=O

IUPAC InChI

InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3

IUPAC InChI key

NBBJYMSMWIIQGU-UHFFFAOYSA-N
CBG

wwPDB Information

Atom count

10 (4 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned