Chemical Components in the PDB

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PPY : Summary

Code

PPY

One-letter code

X

Molecule name

3-PHENYLPYRUVIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2-oxo-3-phenylpropanoic acid
OpenEye OEToolkits 1.5.0 2-oxo-3-phenyl-propanoic acid

Formula

C9 H8 O3

Formal charge

0

Molecular weight

164.158 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(C(=O)O)Cc1ccccc1
SMILES CACTVS 3.341 OC(=O)C(=O)Cc1ccccc1
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC(=O)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)C(=O)Cc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC(=O)C(=O)O

IUPAC InChI

InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)

IUPAC InChI key

BTNMPGBKDVTSJY-UHFFFAOYSA-N
PPY

wwPDB Information

Atom count

20 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned