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- ChemComp-32H: 2-bromo-3-(4-bromophenyl)-4-hydroxy-6-oxo-6,7-dihydrothieno[2,3-b... -

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Basic information

EntryDatabase: PDB chemical components / ID: 32H
NameName: 2-bromo-3-(4-bromophenyl)-4-hydroxy-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile
Synonyms: Br2-A769662core

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Chemical information

Composition
Formula: C14H6Br2N2O2S / Number of atoms: 27 / Formula weight: 426.083 / Formal charge: 0
Others

4qfs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 32H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QFS
History
Create componentMay 23, 2014
Modify synonymsJul 7, 2014
Initial releaseAug 6, 2014
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / 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 12.01Brc3ccc(c1c2C(O)=C(C#N)C(=O)Nc2sc1Br)cc3
CACTVS 3.385OC1=C(C#N)C(=O)Nc2sc(Br)c(c3ccc(Br)cc3)c12
OpenEye OEToolkits 1.7.6c1cc(ccc1c2c3c(sc2Br)NC(=O)C(=C3O)C#N)Br

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SMILES CANONICAL

CACTVS 3.385OC1=C(C#N)C(=O)Nc2sc(Br)c(c3ccc(Br)cc3)c12
OpenEye OEToolkits 1.7.6c1cc(ccc1c2c3c(sc2Br)NC(=O)C(=C3O)C#N)Br

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InChI

InChI 1.03InChI=1S/C14H6Br2N2O2S/c15-7-3-1-6(2-4-7)9-10-11(19)8(5-17)13(20)18-14(10)21-12(9)16/h1-4H,(H2,18,19,20)

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InChIKey

InChI 1.03BLJQBTCHXOTSEZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-bromo-3-(4-bromophenyl)-4-hydroxy-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile
OpenEye OEToolkits 1.7.62-bromanyl-3-(4-bromophenyl)-4-oxidanyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-5-carbonitrile

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PDB entries

Showing all 1 items

PDB-4qfs:
Structure of AMPK in complex with Br2-A769662core activator and STAUROSPORINE inhibitor

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