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- ChemComp-C1V: 3-[4-(2-hydroxyphenyl)phenyl]-4-oxidanyl-6-oxidanylidene-7H-thien... -

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Basic information

EntryDatabase: PDB chemical components / ID: C1V
NameName: 3-[4-(2-hydroxyphenyl)phenyl]-4-oxidanyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-5-carbonitrile

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Chemical information

Composition
Formula: C20H12N2O3S / Number of atoms: 38 / Formula weight: 360.386 / Formal charge: 0
Others

4cff

Type: non-polymer / PDB classification: HETAIN / Three letter code: C1V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CFF
History
Create componentNov 14, 2013
Initial releaseDec 25, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / 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(scc1c3ccc(c2ccccc2O)cc3)NC4=O
CACTVS 3.385Oc1ccccc1c2ccc(cc2)c3csc4NC(=O)C(=C(O)c34)C#N
OpenEye OEToolkits 1.9.2c1ccc(c(c1)c2ccc(cc2)c3csc4c3C(=C(C(=O)N4)C#N)O)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccccc1c2ccc(cc2)c3csc4NC(=O)C(=C(O)c34)C#N
OpenEye OEToolkits 1.9.2c1ccc(c(c1)c2ccc(cc2)c3csc4c3C(=C(C(=O)N4)C#N)O)O

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InChI

InChI 1.03InChI=1S/C20H12N2O3S/c21-9-14-18(24)17-15(10-26-20(17)22-19(14)25)12-7-5-11(6-8-12)13-3-1-2-4-16(13)23/h1-8,10,23H,(H2,22,24,25)

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InChIKey

InChI 1.03CTESJDQKVOEUOY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile
OpenEye OEToolkits 1.9.23-[4-(2-hydroxyphenyl)phenyl]-4-oxidanyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-5-carbonitrile

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PDB entries

Showing all 3 items

PDB-4cff:
Structure of full length human AMPK in complex with a small molecule activator, a thienopyridone derivative (A-769662)

PDB-4zhx:
Novel binding site for allosteric activation of AMPK

PDB-5ezv:
X-ray crystal structure of AMP-activated protein kinase alpha-2/alpha-1 RIM chimaera (alpha-2(1-347)/alpha-1(349-401)/alpha-2(397-end) beta-1 gamma-1) co-crystallized with C2 (5-(5-hydroxyl-isoxazol-3-yl)-furan-2-phosphonic acid)

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