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- ChemComp-4GK: 2-[2-(5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-met... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4GK
NameName: 2-[2-(5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methyl-3H-imidazo[4,5-f]quinoline

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Chemical information

Composition
Formula: C20H19N7 / Number of atoms: 46 / Formula weight: 357.412 / Formal charge: 0
Others

4ys7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4GK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YS7
History
Create componentMar 17, 2015
Initial releaseApr 29, 2015
External linksUniChem / ChemSpider / BindingDB / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01Cn3c2ccc1ncccc1c2nc3CCc4nc5n(n4)c(C)cnc5C
CACTVS 3.385Cn1c(CCc2nn3c(C)cnc(C)c3n2)nc4c1ccc5ncccc45
OpenEye OEToolkits 1.9.2Cc1cnc(c2n1nc(n2)CCc3nc4c5cccnc5ccc4n3C)C

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SMILES CANONICAL

CACTVS 3.385Cn1c(CCc2nn3c(C)cnc(C)c3n2)nc4c1ccc5ncccc45
OpenEye OEToolkits 1.9.2Cc1cnc(c2n1nc(n2)CCc3nc4c5cccnc5ccc4n3C)C

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InChI

InChI 1.03InChI=1S/C20H19N7/c1-12-11-22-13(2)20-23-17(25-27(12)20)8-9-18-24-19-14-5-4-10-21-15(14)6-7-16(19)26(18)3/h4-7,10-11H,8-9H2,1-3H3

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InChIKey

InChI 1.03BHYRFKDBQRBVEU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[2-(5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methyl-3H-imidazo[4,5-f]quinoline
OpenEye OEToolkits 1.9.22-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methyl-imidazo[4,5-f]quinoline

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PDB entries

Showing all 1 items

PDB-4ys7:
Co-crystal structure of 2-[2-(5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methyl-3H-imidazo[4,5-f]quinoline (compound 39) with PDE10A

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