Chemical Components in the PDB

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3PL : Summary

Code

3PL

One-letter code

X

Molecule name

3-PHENYLPROPANAL

Systematic names

ProgramVersionName
ACDLabs 10.04 3-phenylpropanal
OpenEye OEToolkits 1.5.0 3-phenylpropanal

Formula

C9 H10 O

Formal charge

0

Molecular weight

134.175 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=CCCc1ccccc1
SMILES CACTVS 3.341 O=CCCc1ccccc1
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CCC=O
Canonical SMILES CACTVS 3.341 O=CCCc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CCC=O

IUPAC InChI

InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2

IUPAC InChI key

YGCZTXZTJXYWCO-UHFFFAOYSA-N
3PL

wwPDB Information

Atom count

20 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-01-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned