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

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Basic information

EntryDatabase: PDB chemical components / ID: BNT
NameName: 2,5-dibromo-3-isopropyl-6-methylbenzo-1,4-quinone
Synonyms: 2,5-DIBROMO-3-METHYL-6-ISOPROPYLBENZOQUINONE; DBMIB

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Chemical information

Composition
Formula: C10H10Br2O2 / Number of atoms: 24 / Formula weight: 321.993 / Formal charge: 0
Others

2d2c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BNT / Model coordinates PDB-ID: 2D2C
History
Create componentSep 26, 2005
Modify descriptorJun 4, 2011
Modify synonymsMay 26, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341CC(C)C1=C(Br)C(=O)C(=C(Br)C1=O)C
OpenEye OEToolkits 1.5.0CC1=C(C(=O)C(=C(C1=O)Br)C(C)C)Br

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InChI

InChI 1.03InChI=1S/C10H10Br2O2/c1-4(2)6-8(12)9(13)5(3)7(11)10(6)14/h4H,1-3H3

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InChIKey

InChI 1.03GHHZELQYJPWSMG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042,5-dibromo-3-methyl-6-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione
OpenEye OEToolkits 1.5.02,5-dibromo-3-methyl-6-propan-2-yl-cyclohexa-2,5-diene-1,4-dione

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PDB entries

Showing all 3 items

PDB-2d2c:
Crystal Structure Of Cytochrome B6F Complex with DBMIB From M. Laminosus

PDB-4g86:
Crystal structure of the redox-active cofactor DBMIB bound to the full length circadian clock protein KaiA from Synechococcus elongatus

PDB-9es9:
Cryo-EM structure of Spinacia oleracea cytochrome b6f complex with inhibitor DBMIB bound at plastoquinol oxidation site

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