Chemical Components in the PDB

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FER : Summary

Code

FER

One-letter code

X

Molecule name

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

Synonyms

FERULIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
OpenEye OEToolkits 1.5.0 (E)-3-(4-hydroxy-3-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\c1cc(OC)c(O)cc1
SMILES CACTVS 3.341 COc1cc(C=CC(O)=O)ccc1O
SMILES OpenEye OEToolkits 1.5.0 COc1cc(ccc1O)C=CC(=O)O
Canonical SMILES CACTVS 3.341 COc1cc(\C=C\C(O)=O)ccc1O
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cc(ccc1O)\C=C\C(=O)O

IUPAC InChI

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

IUPAC InChI key

KSEBMYQBYZTDHS-HWKANZROSA-N
FER

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

1999-07-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned