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- ChemComp-KKQ: [4-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin... -

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Basic information

EntryDatabase: PDB chemical components / ID: KKQ
NameName: [4-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(2-fluorophenyl)methanone

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Chemical information

Composition
Formula: C25H22BrFN4O / Number of atoms: 54 / Formula weight: 493.371 / Formal charge: 0
Others

6rv3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KKQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RV3
History
Create componentJun 3, 2019
Initial releaseAug 7, 2019
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

CACTVS 3.385Fc1ccccc1C(=O)N2CCN(CC2)Cc3n4ccccc4nc3c5ccc(Br)cc5
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)N2CCN(CC2)Cc3c(nc4n3cccc4)c5ccc(cc5)Br)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccccc1C(=O)N2CCN(CC2)Cc3n4ccccc4nc3c5ccc(Br)cc5
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)N2CCN(CC2)Cc3c(nc4n3cccc4)c5ccc(cc5)Br)F

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InChI

InChI 1.03InChI=1S/C25H22BrFN4O/c26-19-10-8-18(9-11-19)24-22(31-12-4-3-7-23(31)28-24)17-29-13-15-30(16-14-29)25(32)20-5-1-2-6-21(20)27/h1-12H,13-17H2

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InChIKey

InChI 1.03NABAWQRCDXXOMF-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6rv3:
Crystal structure of the human two pore domain potassium ion channel TASK-1 (K2P3.1) in a closed conformation with a bound inhibitor BAY 1000493

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