Chemical Components in the PDB

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IMW : Summary

Code

IMW

One-letter code

X

Molecule name

2-methyl-5-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione

Synonyms

Thymoquinone, 2-isopropyl-5-methylbenzo-1,4-quinone

Systematic names

ProgramVersionName
ACDLabs 12.01 2-methyl-5-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione
OpenEye OEToolkits 1.7.0 2-methyl-5-propan-2-yl-cyclohexa-2,5-diene-1,4-dione

Formula

C10 H12 O2

Formal charge

0

Molecular weight

164.201 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C=C(C(=O)C=C1C(C)C)C
SMILES CACTVS 3.370 CC(C)C1=CC(=O)C(=CC1=O)C
SMILES OpenEye OEToolkits 1.7.0 CC1=CC(=O)C(=CC1=O)C(C)C
Canonical SMILES CACTVS 3.370 CC(C)C1=CC(=O)C(=CC1=O)C
Canonical SMILES OpenEye OEToolkits 1.7.0 CC1=CC(=O)C(=CC1=O)C(C)C

IUPAC InChI

InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3

IUPAC InChI key

KEQHJBNSCLWCAE-UHFFFAOYSA-N
IMW

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

2010-05-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned