Chemical Components in the PDB

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FHC : Summary

Code

FHC

One-letter code

X

Molecule name

2-FLUORO-3-(4-HYDROXYPHENYL)-2E-PROPENEOATE

Synonyms

(E)-2-FLUORO-P-HYDROXYCINNAMATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2E)-2-fluoro-3-(4-hydroxyphenyl)prop-2-enoate
OpenEye OEToolkits 1.5.0 (E)-2-fluoro-3-(4-hydroxyphenyl)prop-2-enoate

Formula

C9 H6 F O3

Formal charge

-1

Molecular weight

181.141 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-]C(=O)C(/F)=C\c1ccc(O)cc1
SMILES CACTVS 3.341 Oc1ccc(cc1)C=C(F)C([O-])=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C=C(C(=O)[O-])F)O
Canonical SMILES CACTVS 3.341 Oc1ccc(cc1)\C=C(F)/C([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1\C=C(/C(=O)[O-])\F)O

IUPAC InChI

InChI=1S/C9H7FO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5,11H,(H,12,13)/p-1/b8-5+

IUPAC InChI key

SBIZDOWXYPNTOJ-VMPITWQZSA-M
FHC

wwPDB Information

Atom count

19 (13 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

2021-03-01

Status

Released

Obsoleted

Not Assigned