Chemical Components in the PDB

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SXX : Summary

Code

SXX

One-letter code

X

Molecule name

SINAPINATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
OpenEye OEToolkits 1.5.0 (E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoic acid

Formula

C11 H12 O5

Formal charge

0

Molecular weight

224.21 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)\C=C\c1cc(OC)c(O)c(OC)c1
SMILES CACTVS 3.341 COc1cc(C=CC(O)=O)cc(OC)c1O
SMILES OpenEye OEToolkits 1.5.0 COc1cc(cc(c1O)OC)C=CC(=O)O
Canonical SMILES CACTVS 3.341 COc1cc(\C=C\C(O)=O)cc(OC)c1O
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cc(cc(c1O)OC)\C=C\C(=O)O

IUPAC InChI

InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+

IUPAC InChI key

PCMORTLOPMLEFB-ONEGZZNKSA-N
SXX

wwPDB Information

Atom count

28 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-10-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned