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- ChemComp-5M9: 6-chloranyl-5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-t... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5M9
NameName: 6-chloranyl-5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine

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Chemical information

Composition
Formula: C17H22ClN7 / Number of atoms: 47 / Formula weight: 359.856 / Formal charge: 0
Others

5edi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5M9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EDI
History
Create componentOct 22, 2015
Initial releaseMar 9, 2016
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 3.385Cn1nc(nc1CCc2nn3c(C)c(Cl)cc(C)c3n2)N4CCCC4
OpenEye OEToolkits 2.0.4Cc1cc(c(n2c1nc(n2)CCc3nc(nn3C)N4CCCC4)C)Cl

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SMILES CANONICAL

CACTVS 3.385Cn1nc(nc1CCc2nn3c(C)c(Cl)cc(C)c3n2)N4CCCC4
OpenEye OEToolkits 2.0.4Cc1cc(c(n2c1nc(n2)CCc3nc(nn3C)N4CCCC4)C)Cl

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InChI

InChI 1.03InChI=1S/C17H22ClN7/c1-11-10-13(18)12(2)25-16(11)19-14(21-25)6-7-15-20-17(22-23(15)3)24-8-4-5-9-24/h10H,4-9H2,1-3H3

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InChIKey

InChI 1.03NCSCZUVPQAFJGQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.46-chloranyl-5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine

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PDB entries

Showing all 1 items

PDB-5edi:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c2(c(n1nc(nc1c(c2)C)CCc3nc(nn3C)N4CCCC4)C)Cl, micromolar IC50=0.000279

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