Chemical Components in the PDB

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4FE : Summary

Code

4FE

One-letter code

X

Molecule name

(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid

Synonyms

3-(3-HYDROXY-4-METHOXYPHENYL)-2-PROPENOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid
OpenEye OEToolkits 1.5.0 (E)-3-(3-hydroxy-4-methoxy-phenyl)prop-2-enoic acid

Formula

C10 H10 O4

Formal charge

0

Molecular weight

194.184 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)\C=C\c1ccc(OC)c(O)c1
SMILES CACTVS 3.341 COc1ccc(C=CC(O)=O)cc1O
SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1O)C=CC(=O)O
Canonical SMILES CACTVS 3.341 COc1ccc(/C=C/C(O)=O)cc1O
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1O)\C=C\C(=O)O

IUPAC InChI

InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+

IUPAC InChI key

QURCVMIEKCOAJU-HWKANZROSA-N
4FE

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-02-25

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned