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- ChemComp-JIS: 3-[(naphthalen-1-yl)methyl]-7-(piperidin-1-yl)-3H-[1,2,3]triazolo... -

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Basic information

EntryDatabase: PDB chemical components / ID: JIS
NameName: 3-[(naphthalen-1-yl)methyl]-7-(piperidin-1-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine

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Chemical information

Composition
Formula: C20H20N6 / Number of atoms: 46 / Formula weight: 344.413 / Formal charge: 0
Others

5shs

Type: non-polymer / PDB classification: HETAIN / Three letter code: JIS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SHS
History
Create componentFeb 1, 2022
Initial releaseOct 12, 2022
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 12.01n1cnc2c(nnn2Cc2cccc3ccccc32)c1N1CCCCC1
CACTVS 3.385C1CCN(CC1)c2ncnc3n(Cc4cccc5ccccc45)nnc23
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cccc2Cn3c4c(c(ncn4)N5CCCCC5)nn3

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SMILES CANONICAL

CACTVS 3.385C1CCN(CC1)c2ncnc3n(Cc4cccc5ccccc45)nnc23
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cccc2Cn3c4c(c(ncn4)N5CCCCC5)nn3

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InChI

InChI 1.03InChI=1S/C20H20N6/c1-4-11-25(12-5-1)19-18-20(22-14-21-19)26(24-23-18)13-16-9-6-8-15-7-2-3-10-17(15)16/h2-3,6-10,14H,1,4-5,11-13H2

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InChIKey

InChI 1.03VSBRXBZIBAPPKC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(naphthalen-1-yl)methyl]-7-(piperidin-1-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine
OpenEye OEToolkits 2.0.73-(naphthalen-1-ylmethyl)-7-piperidin-1-yl-[1,2,3]triazolo[4,5-d]pyrimidine

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PDB entries

Showing all 1 items

PDB-5shs:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c34c(n(Cc1cccc2c1cccc2)nn3)ncnc4N5CCCCC5, micromolar IC50=0.183

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