Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

3EU : Summary

Code

3EU

One-letter code

X

Molecule name

(3,5-dichlorophenyl)acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3,5-dichlorophenyl)acetic acid
OpenEye OEToolkits 1.7.6 2-[3,5-bis(chloranyl)phenyl]ethanoic acid

Formula

C8 H6 Cl2 O2

Formal charge

0

Molecular weight

205.038 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc(cc(Cl)c1)CC(=O)O
SMILES CACTVS 3.385 OC(=O)Cc1cc(Cl)cc(Cl)c1
SMILES OpenEye OEToolkits 1.7.6 c1c(cc(cc1Cl)Cl)CC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)Cc1cc(Cl)cc(Cl)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1c(cc(cc1Cl)Cl)CC(=O)O

IUPAC InChI

InChI=1S/C8H6Cl2O2/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4H,3H2,(H,11,12)

IUPAC InChI key

RERINLRFXYGZEE-UHFFFAOYSA-N

Is part of

3FS
3EU

wwPDB Information

Atom count

18 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-12

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned