Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

02Q : Summary

Code

02Q

One-letter code

X

Molecule name

3-(2-methylphenyl)propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(2-methylphenyl)propanoic acid
OpenEye OEToolkits 1.7.2 3-(2-methylphenyl)propanoic acid

Formula

C10 H12 O2

Formal charge

0

Molecular weight

164.201 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCc1ccccc1C
SMILES CACTVS 3.370 Cc1ccccc1CCC(O)=O
SMILES OpenEye OEToolkits 1.7.2 Cc1ccccc1CCC(=O)O
Canonical SMILES CACTVS 3.370 Cc1ccccc1CCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1ccccc1CCC(=O)O

IUPAC InChI

InChI=1S/C10H12O2/c1-8-4-2-3-5-9(8)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)

IUPAC InChI key

JIRKNEAMPYVPTD-UHFFFAOYSA-N

Is part of

OEU
02Q

wwPDB Information

Atom count

24 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-24

Last modified at

2012-01-13

Status

Released

Obsoleted

Not Assigned