Chemical Components in the PDB

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QY9 : Summary

Code

QY9

One-letter code

X

Molecule name

phenyl acetate

Systematic names

ProgramVersionName
ACDLabs 12.01 phenyl acetate
OpenEye OEToolkits 1.7.6 phenyl ethanoate

Formula

C8 H8 O2

Formal charge

0

Molecular weight

136.148 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Oc1ccccc1)C
SMILES CACTVS 3.385 CC(=O)Oc1ccccc1
SMILES OpenEye OEToolkits 1.7.6 CC(=O)Oc1ccccc1
Canonical SMILES CACTVS 3.385 CC(=O)Oc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)Oc1ccccc1

IUPAC InChI

InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3

IUPAC InChI key

IPBVNPXQWQGGJP-UHFFFAOYSA-N
QY9

wwPDB Information

Atom count

18 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-31

Last modified at

2013-10-25

Status

Released

Obsoleted

Not Assigned