Chemical Components in the PDB

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9Y6 : Summary

Code

9Y6

One-letter code

X

Molecule name

(2E)-3-phenylprop-2-enal

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-3-phenylprop-2-enal
OpenEye OEToolkits 2.0.6 (~{E})-3-phenylprop-2-enal

Formula

C9 H8 O

Formal charge

0

Molecular weight

132.159 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cccc(c1)C=[C@H]C=O
SMILES CACTVS 3.385 O=CC=Cc1ccccc1
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C=CC=O
Canonical SMILES CACTVS 3.385 O=C/C=C/c1ccccc1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)/C=C/C=O

IUPAC InChI

InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+

IUPAC InChI key

KJPRLNWUNMBNBZ-QPJJXVBHSA-N
9Y6

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

2018-08-29

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned