Chemical Components in the PDB

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5R0 : Summary

Code

5R0

One-letter code

X

Molecule name

4-~{tert}-butylbenzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 4-tert-butylbenzoic acid

Formula

C11 H14 O2

Formal charge

0

Molecular weight

178.228 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(C)c1ccc(cc1)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1ccc(cc1)C(=O)O
Canonical SMILES CACTVS 3.385 CC(C)(C)c1ccc(cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1ccc(cc1)C(=O)O

IUPAC InChI

InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)

IUPAC InChI key

KDVYCTOWXSLNNI-UHFFFAOYSA-N
5R0

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

2015-11-12

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned