Chemical Components in the PDB

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8N2 : Summary

Code

8N2

One-letter code

X

Molecule name

(~{E})-3-(2,3-dimethoxyphenyl)prop-2-enoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (~{E})-3-(2,3-dimethoxyphenyl)prop-2-enoic acid

Formula

C11 H12 O4

Formal charge

0

Molecular weight

208.211 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cccc(C=CC(O)=O)c1OC
SMILES OpenEye OEToolkits 2.0.6 COc1cccc(c1OC)C=CC(=O)O
Canonical SMILES CACTVS 3.385 COc1cccc(\C=C\C(O)=O)c1OC
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1cccc(c1OC)/C=C/C(=O)O

IUPAC InChI

InChI=1S/C11H12O4/c1-14-9-5-3-4-8(11(9)15-2)6-7-10(12)13/h3-7H,1-2H3,(H,12,13)/b7-6+

IUPAC InChI key

QAXPUWGAGVERSJ-VOTSOKGWSA-N
8N2

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

2017-02-13

Last modified at

2018-02-23

Status

Released

Obsoleted

Not Assigned