Chemical Components in the PDB

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9RW : Summary

Code

9RW

One-letter code

X

Molecule name

(2~{S})-2-phenylpropanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-2-phenylpropanoic acid

Formula

C9 H10 O2

Formal charge

0

Molecular weight

150.174 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](C(O)=O)c1ccccc1
SMILES OpenEye OEToolkits 2.0.6 CC(c1ccccc1)C(=O)O
Canonical SMILES CACTVS 3.385 C[C@H](C(O)=O)c1ccccc1
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](c1ccccc1)C(=O)O

IUPAC InChI

InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m0/s1

IUPAC InChI key

YPGCWEMNNLXISK-ZETCQYMHSA-N
9RW

wwPDB Information

Atom count

21 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-05

Last modified at

2018-12-07

Status

Released

Obsoleted

Not Assigned