Chemical Components in the PDB

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5O6 : Summary

Code

5O6

One-letter code

X

Molecule name

(~{E})-3-(4-methoxyphenyl)but-2-enoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 (~{E})-3-(4-methoxyphenyl)but-2-enoic acid

Formula

C11 H12 O3

Formal charge

0

Molecular weight

192.211 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)C(C)=CC(O)=O
SMILES OpenEye OEToolkits 2.0.4 CC(=CC(=O)O)c1ccc(cc1)OC
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)\C(C)=C\C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.4 C/C(=C\C(=O)O)/c1ccc(cc1)OC

IUPAC InChI

InChI=1S/C11H12O3/c1-8(7-11(12)13)9-3-5-10(14-2)6-4-9/h3-7H,1-2H3,(H,12,13)/b8-7+

IUPAC InChI key

FUINODAYLGQWJL-BQYQJAHWSA-N
5O6

wwPDB Information

Atom count

26 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-10-29

Last modified at

2016-02-26

Status

Released

Obsoleted

Not Assigned