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- ChemComp-JG9: (4R)-2,3,5-trimethyl-6-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)eth... -

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Basic information

EntryDatabase: PDB chemical components / ID: JG9
NameName: (4R)-2,3,5-trimethyl-6-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]imidazo[1,2-a]pyridine

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Chemical information

Composition
Formula: C22H24N4 / Number of atoms: 50 / Formula weight: 344.453 / Formal charge: 0
Others

5shi

Type: non-polymer / PDB classification: HETAIN / Three letter code: JG9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SHI
History
Create componentFeb 1, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / PubChem / 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 12.01Cn1cc(nc1CCc1ccc2nc(C)c(C)n2c1C)c1ccccc1
CACTVS 3.385Cn1cc(nc1CCc2ccc3nc(C)c(C)n3c2C)c4ccccc4
OpenEye OEToolkits 2.0.7Cc1c(n2c(c(ccc2n1)CCc3nc(cn3C)c4ccccc4)C)C

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SMILES CANONICAL

CACTVS 3.385Cn1cc(nc1CCc2ccc3nc(C)c(C)n3c2C)c4ccccc4
OpenEye OEToolkits 2.0.7Cc1c(n2c(c(ccc2n1)CCc3nc(cn3C)c4ccccc4)C)C

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InChI

InChI 1.03InChI=1S/C22H24N4/c1-15-16(2)26-17(3)18(11-13-22(26)23-15)10-12-21-24-20(14-25(21)4)19-8-6-5-7-9-19/h5-9,11,13-14H,10,12H2,1-4H3

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InChIKey

InChI 1.03RVLJIWHZBHOJLA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-2,3,5-trimethyl-6-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]imidazo[1,2-a]pyridine
OpenEye OEToolkits 2.0.72,3,5-trimethyl-6-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]imidazo[1,2-a]pyridine

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PDB entries

Showing all 1 items

PDB-5shi:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(ccc(c2nc(c(n12)C)C)CCc3nc(cn3C)c4ccccc4)C, micromolar IC50=0.954878

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