Chemical Components in the PDB

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4IA : Summary

Code

4IA

One-letter code

X

Molecule name

4-propan-2-ylbenzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 4-propan-2-ylbenzoic acid

Formula

C10 H12 O2

Formal charge

0

Molecular weight

164.201 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)c1ccc(cc1)C(O)=O
SMILES OpenEye OEToolkits 2.0.5 CC(C)c1ccc(cc1)C(=O)O
Canonical SMILES CACTVS 3.385 CC(C)c1ccc(cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.5 CC(C)c1ccc(cc1)C(=O)O

IUPAC InChI

InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)

IUPAC InChI key

CKMXAIVXVKGGFM-UHFFFAOYSA-N
4IA

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

2016-06-08

Last modified at

2018-02-02

Status

Released

Obsoleted

Not Assigned