Chemical Components in the PDB

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BNT : Summary

Code

BNT

One-letter code

X

Molecule name

2,5-DIBROMO-3-ISOPROPYL-6-METHYLBENZO-1,4-QUINONE

Synonyms

2,5-DIBROMO-3-METHYL-6-ISOPROPYLBENZOQUINONE
DBMIB

Systematic names

ProgramVersionName
ACDLabs 10.04 2,5-dibromo-3-methyl-6-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione
OpenEye OEToolkits 1.5.0 2,5-dibromo-3-methyl-6-propan-2-yl-cyclohexa-2,5-diene-1,4-dione

Formula

C10 H10 Br2 O2

Formal charge

0

Molecular weight

321.993 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 BrC1=C(C(=O)C(Br)=C(C1=O)C(C)C)C
SMILES CACTVS 3.341 CC(C)C1=C(Br)C(=O)C(=C(Br)C1=O)C
SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(=O)C(=C(C1=O)Br)C(C)C)Br
Canonical SMILES CACTVS 3.341 CC(C)C1=C(Br)C(=O)C(=C(Br)C1=O)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(=O)C(=C(C1=O)Br)C(C)C)Br

IUPAC InChI

InChI=1S/C10H10Br2O2/c1-4(2)6-8(12)9(13)5(3)7(11)10(6)14/h4H,1-3H3

IUPAC InChI key

GHHZELQYJPWSMG-UHFFFAOYSA-N
BNT

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-09-26

Last modified at

2020-05-26

Status

Released

Obsoleted

Not Assigned