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- ChemComp-5MF: 8-ethyl-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5MF
NameName: 8-ethyl-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine

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Chemical information

Composition
Formula: C17H24N8 / Number of atoms: 49 / Formula weight: 340.426 / Formal charge: 0
Others

5edh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5MF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EDH
History
Create componentOct 22, 2015
Initial releaseMar 9, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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

CACTVS 3.385CCc1cnc(C)n2nc(CCc3nc(nn3C)N4CCCC4)nc12
OpenEye OEToolkits 2.0.4CCc1cnc(n2c1nc(n2)CCc3nc(nn3C)N4CCCC4)C

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SMILES CANONICAL

CACTVS 3.385CCc1cnc(C)n2nc(CCc3nc(nn3C)N4CCCC4)nc12
OpenEye OEToolkits 2.0.4CCc1cnc(n2c1nc(n2)CCc3nc(nn3C)N4CCCC4)C

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InChI

InChI 1.03InChI=1S/C17H24N8/c1-4-13-11-18-12(2)25-16(13)19-14(21-25)7-8-15-20-17(22-23(15)3)24-9-5-6-10-24/h11H,4-10H2,1-3H3

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InChIKey

InChI 1.03GCXBODMFGFPZET-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.48-ethyl-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine

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PDB entries

Showing all 1 items

PDB-5edh:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n4c(C)n1c(nc(n1)CCc2nc(nn2C)N3CCCC3)c(c4)CC, micromolar IC50=0.0037753

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