Chemical Components in the PDB

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QZP : Summary

Code

QZP

One-letter code

X

Molecule name

4-(2-methylpropyl)benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(2-methylpropyl)benzoic acid
OpenEye OEToolkits 2.0.7 4-(2-methylpropyl)benzoic acid

Formula

C11 H14 O2

Formal charge

0

Molecular weight

178.228 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(CC(C)C)ccc(C(O)=O)c1
SMILES CACTVS 3.385 CC(C)Cc1ccc(cc1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C)Cc1ccc(cc1)C(=O)O
Canonical SMILES CACTVS 3.385 CC(C)Cc1ccc(cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)Cc1ccc(cc1)C(=O)O

IUPAC InChI

InChI=1S/C11H14O2/c1-8(2)7-9-3-5-10(6-4-9)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)

IUPAC InChI key

VUBBCFWWSKOHTH-UHFFFAOYSA-N
QZP

wwPDB Information

Atom count

27 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-20

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned