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- ChemComp-YJN: N-[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]-3-hydroxy-6-methyl-4-oxo... -

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Basic information

EntryDatabase: PDB chemical components / ID: YJN
NameName: N-[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]-3-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxamide

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Chemical information

Composition
Formula: C21H16N2O4 / Number of atoms: 43 / Formula weight: 360.363 / Formal charge: 0
Others

8g3c

Type: non-polymer / PDB classification: HETAIN / Three letter code: YJN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8G3C
History
Create componentFeb 8, 2023
Initial releaseJun 28, 2023
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 12.01OC=1C(=O)C=C(C)OC=1C(=O)NCc1ccc(cc1)c1ccccc1C#N
CACTVS 3.385CC1=CC(=O)C(=C(O1)C(=O)NCc2ccc(cc2)c3ccccc3C#N)O
OpenEye OEToolkits 2.0.7CC1=CC(=O)C(=C(O1)C(=O)NCc2ccc(cc2)c3ccccc3C#N)O

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SMILES CANONICAL

CACTVS 3.385CC1=CC(=O)C(=C(O1)C(=O)NCc2ccc(cc2)c3ccccc3C#N)O
OpenEye OEToolkits 2.0.7CC1=CC(=O)C(=C(O1)C(=O)NCc2ccc(cc2)c3ccccc3C#N)O

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InChI

InChI 1.06InChI=1S/C21H16N2O4/c1-13-10-18(24)19(25)20(27-13)21(26)23-12-14-6-8-15(9-7-14)17-5-3-2-4-16(17)11-22/h2-10,25H,12H2,1H3,(H,23,26)

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InChIKey

InChI 1.06UUYHLQXDQANMMD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]-3-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxamide
OpenEye OEToolkits 2.0.7~{N}-[[4-(2-cyanophenyl)phenyl]methyl]-6-methyl-3-oxidanyl-4-oxidanylidene-pyran-2-carboxamide

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PDB entries

Showing all 1 items

PDB-8g3c:
Crystal structure of human WDR5 in complex with N-[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]-3-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxamide (compound 1, WDR5-MYC PPI inhibitor)

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