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- ChemComp-DKU: 3-[2-(5-methyl-1-phenyl-benzimidazol-2-yl)ethyl]chromen-4-one -

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Basic information

EntryDatabase: PDB chemical components / ID: DKU
NameName: 3-[2-(5-methyl-1-phenyl-benzimidazol-2-yl)ethyl]chromen-4-one

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Chemical information

Composition
Formula: C25H20N2O2 / Number of atoms: 49 / Formula weight: 380.439 / Formal charge: 0
Others

6ko0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DKU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6KO0
History
Create componentAug 9, 2019
Initial releaseApr 1, 2020
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cc1ccc2n(c(CCC3=COc4ccccc4C3=O)nc2c1)c5ccccc5
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)nc(n2c3ccccc3)CCC4=COc5ccccc5C4=O

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SMILES CANONICAL

CACTVS 3.385Cc1ccc2n(c(CCC3=COc4ccccc4C3=O)nc2c1)c5ccccc5
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)nc(n2c3ccccc3)CCC4=COc5ccccc5C4=O

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InChI

InChI 1.03InChI=1S/C25H20N2O2/c1-17-11-13-22-21(15-17)26-24(27(22)19-7-3-2-4-8-19)14-12-18-16-29-23-10-6-5-9-20(23)25(18)28/h2-11,13,15-16H,12,14H2,1H3

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InChIKey

InChI 1.03HMWKWNLDAUQIGF-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6ko0:
The crystal structue of PDE10A complexed with 1i

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