Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

GRO : Summary

Code

GRO

One-letter code

X

Molecule name

R-2-PHENYL-PROPRIONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-2-phenylpropanoic acid
OpenEye OEToolkits 1.5.0 (2R)-2-phenylpropanoic acid

Formula

C9 H10 O2

Formal charge

0

Molecular weight

150.174 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(c1ccccc1)C
SMILES CACTVS 3.341 C[CH](C(O)=O)c1ccccc1
SMILES OpenEye OEToolkits 1.5.0 CC(c1ccccc1)C(=O)O
Canonical SMILES CACTVS 3.341 C[C@@H](C(O)=O)c1ccccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 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-/m1/s1

IUPAC InChI key

YPGCWEMNNLXISK-SSDOTTSWSA-N
GRO

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

2001-11-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned