Chemical Components in the PDB

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TF4 : Summary

Code

TF4

One-letter code

X

Molecule name

DICHLORO-ACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 dichloroacetic acid
OpenEye OEToolkits 1.5.0 2,2-dichloroethanoic acid

Formula

C2 H2 Cl2 O2

Formal charge

0

Molecular weight

128.942 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 ClC(Cl)C(=O)O
SMILES CACTVS 3.341 OC(=O)C(Cl)Cl
SMILES OpenEye OEToolkits 1.5.0 C(C(=O)O)(Cl)Cl
Canonical SMILES CACTVS 3.341 OC(=O)C(Cl)Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 C(C(=O)O)(Cl)Cl

IUPAC InChI

InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)

IUPAC InChI key

JXTHNDFMNIQAHM-UHFFFAOYSA-N
TF4

wwPDB Information

Atom count

8 (6 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-06-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned