Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

J0Z : Summary

Code

J0Z

One-letter code

X

Molecule name

benzyl acetate

Systematic names

ProgramVersionName
ACDLabs 10.04 benzyl acetate
OpenEye OEToolkits 1.5.0 phenylmethyl ethanoate

Formula

C9 H10 O2

Formal charge

0

Molecular weight

150.174 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OCc1ccccc1)C
SMILES CACTVS 3.341 CC(=O)OCc1ccccc1
SMILES OpenEye OEToolkits 1.5.0 CC(=O)OCc1ccccc1
Canonical SMILES CACTVS 3.341 CC(=O)OCc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)OCc1ccccc1

IUPAC InChI

InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3

IUPAC InChI key

QUKGYYKBILRGFE-UHFFFAOYSA-N
J0Z

wwPDB Information

Atom count

21 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-06-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned