Chemical Components in the PDB

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3U4 : Summary

Code

3U4

One-letter code

X

Molecule name

2-fluorobenzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-fluorobenzoic acid
OpenEye OEToolkits 1.7.6 2-fluoranylbenzoic acid

Formula

C7 H5 F O2

Formal charge

0

Molecular weight

140.112 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccccc1C(=O)O
SMILES CACTVS 3.385 OC(=O)c1ccccc1F
SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)C(=O)O)F
Canonical SMILES CACTVS 3.385 OC(=O)c1ccccc1F
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)C(=O)O)F

IUPAC InChI

InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)

IUPAC InChI key

NSTREUWFTAOOKS-UHFFFAOYSA-N
3U4

wwPDB Information

Atom count

15 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-30

Last modified at

2015-09-25

Status

Released

Obsoleted

Not Assigned