Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

4Z4 : Summary

Code

4Z4

One-letter code

X

Molecule name

2,4-dichloro-5-fluorobenzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2,4-dichloro-5-fluorobenzoic acid
OpenEye OEToolkits 1.9.2 2,4-bis(chloranyl)-5-fluoranyl-benzoic acid

Formula

C7 H3 Cl2 F O2

Formal charge

0

Molecular weight

209.002 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(c(C(=O)O)cc(c1Cl)F)Cl
SMILES CACTVS 3.385 OC(=O)c1cc(F)c(Cl)cc1Cl
SMILES OpenEye OEToolkits 1.9.2 c1c(c(cc(c1F)Cl)Cl)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1cc(F)c(Cl)cc1Cl
Canonical SMILES OpenEye OEToolkits 1.9.2 c1c(c(cc(c1F)Cl)Cl)C(=O)O

IUPAC InChI

InChI=1S/C7H3Cl2FO2/c8-4-2-5(9)6(10)1-3(4)7(11)12/h1-2H,(H,11,12)

IUPAC InChI key

KZCWJHUTTSVCRO-UHFFFAOYSA-N
4Z4

wwPDB Information

Atom count

15 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-06-29

Last modified at

2016-08-05

Status

Released

Obsoleted

Not Assigned