Chemical Components in the PDB

pdbe.org/chem
spacer

R3W : Summary

Code

R3W

One-letter code

X

Molecule name

chloroacetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 chloroacetic acid
OpenEye OEToolkits 1.7.0 2-chloroethanoic acid

Formula

C2 H3 Cl O2

Formal charge

0

Molecular weight

94.497 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 ClCC(=O)O
SMILES CACTVS 3.370 OC(=O)CCl
SMILES OpenEye OEToolkits 1.7.0 C(C(=O)O)Cl
Canonical SMILES CACTVS 3.370 OC(=O)CCl
Canonical SMILES OpenEye OEToolkits 1.7.0 C(C(=O)O)Cl

IUPAC InChI

InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)

IUPAC InChI key

FOCAUTSVDIKZOP-UHFFFAOYSA-N
R3W

wwPDB Information

Atom count

8 (5 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned