Chemical Components in the PDB

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FHB : Summary

Code

FHB

One-letter code

X

Molecule name

3-FLUORO-4-HYDROXYBENZOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-fluoro-4-hydroxybenzoic acid
OpenEye OEToolkits 1.5.0 3-fluoro-4-hydroxy-benzoic acid

Formula

C7 H5 F O3

Formal charge

0

Molecular weight

156.111 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1cc(C(=O)O)ccc1O
SMILES CACTVS 3.341 OC(=O)c1ccc(O)c(F)c1
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1C(=O)O)F)O
Canonical SMILES CACTVS 3.341 OC(=O)c1ccc(O)c(F)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1C(=O)O)F)O

IUPAC InChI

InChI=1S/C7H5FO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)

IUPAC InChI key

IUSDEKNMCOUBEE-UHFFFAOYSA-N
FHB

wwPDB Information

Atom count

16 (11 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

2011-06-04

Status

Released

Obsoleted

Not Assigned