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- ChemComp-8EN: ~{N}-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methyl-phenyl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8EN
NameName: ~{N}-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methyl-phenyl]-3-(trifluoromethyl)benzamide

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Chemical information

Composition
Formula: C24H19F3N4O2 / Number of atoms: 52 / Formula weight: 452.428 / Formal charge: 0
Others

5mz3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8EN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MZ3
History
Create componentJan 30, 2017
Initial releaseNov 15, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(=O)Nc1cn2cc(ccc2n1)c3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C
OpenEye OEToolkits 2.0.6Cc1ccc(cc1c2ccc3nc(cn3c2)NC(=O)C)NC(=O)c4cccc(c4)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CC(=O)Nc1cn2cc(ccc2n1)c3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C
OpenEye OEToolkits 2.0.6Cc1ccc(cc1c2ccc3nc(cn3c2)NC(=O)C)NC(=O)c4cccc(c4)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C24H19F3N4O2/c1-14-6-8-19(29-23(33)16-4-3-5-18(10-16)24(25,26)27)11-20(14)17-7-9-22-30-21(28-15(2)32)13-31(22)12-17/h3-13H,1-2H3,(H,28,32)(H,29,33)

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InChIKey

InChI 1.03MRTHXFZEQBERDI-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methyl-phenyl]-3-(trifluoromethyl)benzamide

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PDB entries

Showing all 2 items

PDB-5mz3:
P38 ALPHA MUTANT C162S IN COMPLEX WITH CMPD2 [N-(4-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-3-(trifluoromethyl)benzamide]

PDB-6b8u:
Crystals Structure of B-Raf kinase domain in complex with an Imidazopyridinyl benzamide inhibitor

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