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- ChemComp-GK3: N-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: GK3
NameName: N-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)-4-biphenylcarboxamide

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Chemical information

Composition
Formula: C24H18N4O2 / Number of atoms: 48 / Formula weight: 394.425 / Formal charge: 0
Others

2zb0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GK3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZB0
History
Create componentOct 15, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04N#Cc1cccc(c1)NC(=O)c4ccc(c3cc(c2nnc(o2)C)ccc3C)cc4
CACTVS 3.341Cc1oc(nn1)c2ccc(C)c(c2)c3ccc(cc3)C(=O)Nc4cccc(c4)C#N
OpenEye OEToolkits 1.5.0Cc1ccc(cc1c2ccc(cc2)C(=O)Nc3cccc(c3)C#N)c4nnc(o4)C

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SMILES CANONICAL

CACTVS 3.341Cc1oc(nn1)c2ccc(C)c(c2)c3ccc(cc3)C(=O)Nc4cccc(c4)C#N
OpenEye OEToolkits 1.5.0Cc1ccc(cc1c2ccc(cc2)C(=O)Nc3cccc(c3)C#N)c4nnc(o4)C

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InChI

InChI 1.03InChI=1S/C24H18N4O2/c1-15-6-7-20(24-28-27-16(2)30-24)13-22(15)18-8-10-19(11-9-18)23(29)26-21-5-3-4-17(12-21)14-25/h3-13H,1-2H3,(H,26,29)

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InChIKey

InChI 1.03PMMLSQFPBFKLHH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-carboxamide
OpenEye OEToolkits 1.5.0N-(3-cyanophenyl)-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide

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PDB entries

Showing all 1 items

PDB-2zb0:
Crystal structure of P38 in complex with biphenyl amide inhibitor

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