Chemical Components in the PDB

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BHQ : Summary

Code

BHQ

One-letter code

X

Molecule name

2,5-DITERT-BUTYLBENZENE-1,4-DIOL

Synonyms

2,5-DI-(TERT-BUTYL)-1,4,BENZOHYDROQUINONE

Systematic names

ProgramVersionName
ACDLabs 10.04 2,5-di-tert-butylbenzene-1,4-diol
OpenEye OEToolkits 1.5.0 2,5-ditert-butylbenzene-1,4-diol

Formula

C14 H22 O2

Formal charge

0

Molecular weight

222.323 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc1cc(c(O)cc1C(C)(C)C)C(C)(C)C
SMILES CACTVS 3.341 CC(C)(C)c1cc(O)c(cc1O)C(C)(C)C
SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)c1cc(c(cc1O)C(C)(C)C)O
Canonical SMILES CACTVS 3.341 CC(C)(C)c1cc(O)c(cc1O)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)c1cc(c(cc1O)C(C)(C)C)O

IUPAC InChI

InChI=1S/C14H22O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8,15-16H,1-6H3

IUPAC InChI key

JZODKRWQWUWGCD-UHFFFAOYSA-N
BHQ

wwPDB Information

Atom count

38 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-07-29

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned