Chemical Components in the PDB

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PAC : Summary

Code

PAC

One-letter code

X

Molecule name

2-PHENYLACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 phenylacetic acid
OpenEye OEToolkits 1.5.0 2-phenylethanoic acid

Formula

C8 H8 O2

Formal charge

0

Molecular weight

136.148 Da

SMILES

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

IUPAC InChI

InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

IUPAC InChI key

WLJVXDMOQOGPHL-UHFFFAOYSA-N
PAC

wwPDB Information

Atom count

18 (10 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

2023-11-03

Status

Released

Obsoleted

Not Assigned