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- ChemComp-32J: 2-chloro-4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-dihydrot... -

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Basic information

EntryDatabase: PDB chemical components / ID: 32J
NameName: 2-chloro-4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile
Synonyms: Cl-A769662

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Chemical information

Composition
Formula: C20H11ClN2O3S / Number of atoms: 38 / Formula weight: 394.831 / Formal charge: 0
Others

4qfr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 32J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QFR
History
Create componentMay 23, 2014
Modify synonymsJun 26, 2014
Initial releaseAug 6, 2014
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01N#CC4=C(O)c1c(sc(Cl)c1c3ccc(c2ccccc2O)cc3)NC4=O
CACTVS 3.385Oc1ccccc1c2ccc(cc2)c3c(Cl)sc4NC(=O)C(=C(O)c34)C#N
OpenEye OEToolkits 1.7.6c1ccc(c(c1)c2ccc(cc2)c3c4c(sc3Cl)NC(=O)C(=C4O)C#N)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccccc1c2ccc(cc2)c3c(Cl)sc4NC(=O)C(=C(O)c34)C#N
OpenEye OEToolkits 1.7.6c1ccc(c(c1)c2ccc(cc2)c3c4c(sc3Cl)NC(=O)C(=C4O)C#N)O

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InChI

InChI 1.03InChI=1S/C20H11ClN2O3S/c21-18-15(16-17(25)13(9-22)19(26)23-20(16)27-18)11-7-5-10(6-8-11)12-3-1-2-4-14(12)24/h1-8,24H,(H2,23,25,26)

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InChIKey

InChI 1.03JGMADXMPAZATOC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-chloro-4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile
OpenEye OEToolkits 1.7.62-chloranyl-3-[4-(2-hydroxyphenyl)phenyl]-4-oxidanyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-5-carbonitrile

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PDB entries

Showing all 1 items

PDB-4qfr:
Structure of AMPK in complex with Cl-A769662 activator and STAUROSPORINE inhibitor

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