Chemical Components in the PDB

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WJ2 : Summary

Code

WJ2

One-letter code

X

Molecule name

(2R)-2-chloro-3-phenylpropanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-chloro-3-phenylpropanoic acid
OpenEye OEToolkits 1.7.6 (2R)-2-chloranyl-3-phenyl-propanoic acid

Formula

C9 H9 Cl O2

Formal charge

0

Molecular weight

184.62 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 ClC(C(=O)O)Cc1ccccc1
SMILES CACTVS 3.370 OC(=O)[CH](Cl)Cc1ccccc1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CC(C(=O)O)Cl
Canonical SMILES CACTVS 3.370 OC(=O)[C@H](Cl)Cc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C[C@H](C(=O)O)Cl

IUPAC InChI

InChI=1S/C9H9ClO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)/t8-/m1/s1

IUPAC InChI key

LIDRHDRWTSPELB-MRVPVSSYSA-N
WJ2

wwPDB Information

Atom count

21 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-25

Last modified at

2013-05-31

Status

Released

Obsoleted

Not Assigned