Chemical Components in the PDB

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WJ1 : Summary

Code

WJ1

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (2S)-2-chloranyl-3-phenyl-propanoic acid

Formula

C9 H9 Cl O2

Formal charge

0

Molecular weight

184.62 Da

SMILES

TypeProgramVersionDescriptor
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-/m0/s1

IUPAC InChI key

LIDRHDRWTSPELB-QMMMGPOBSA-N
WJ1

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

2012-03-02

Last modified at

2013-03-08

Status

Released

Obsoleted

Not Assigned