Chemical Components in the PDB

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SNY : Summary

Code

SNY

One-letter code

X

Molecule name

(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal

Synonyms

Sinapaldehyde

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal
OpenEye OEToolkits 1.7.0 (E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enal

Formula

C11 H12 O4

Formal charge

0

Molecular weight

208.211 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C\C=C\c1cc(OC)c(O)c(OC)c1
SMILES CACTVS 3.370 COc1cc(C=CC=O)cc(OC)c1O
SMILES OpenEye OEToolkits 1.7.0 COc1cc(cc(c1O)OC)C=CC=O
Canonical SMILES CACTVS 3.370 COc1cc(\C=C\C=O)cc(OC)c1O
Canonical SMILES OpenEye OEToolkits 1.7.0 COc1cc(cc(c1O)OC)/C=C/C=O

IUPAC InChI

InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+

IUPAC InChI key

CDICDSOGTRCHMG-ONEGZZNKSA-N
SNY

wwPDB Information

Atom count

27 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-10-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned