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- ChemComp-IV8: (10R)-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]et... -

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Basic information

EntryDatabase: PDB chemical components / ID: IV8
NameName: (10R)-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]quinoline

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Chemical information

Composition
Formula: C19H21N7 / Number of atoms: 47 / Formula weight: 347.417 / Formal charge: 0
Others

5sg1

Type: non-polymer / PDB classification: HETAIN / Three letter code: IV8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SG1
History
Create componentFeb 1, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01Cn1nc(nc1CCc1nc2ccc3ccccc3n2n1)N1CCCC1
CACTVS 3.385Cn1nc(nc1CCc2nn3c(ccc4ccccc34)n2)N5CCCC5
OpenEye OEToolkits 2.0.7Cn1c(nc(n1)N2CCCC2)CCc3nc4ccc5ccccc5n4n3

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SMILES CANONICAL

CACTVS 3.385Cn1nc(nc1CCc2nn3c(ccc4ccccc34)n2)N5CCCC5
OpenEye OEToolkits 2.0.7Cn1c(nc(n1)N2CCCC2)CCc3nc4ccc5ccccc5n4n3

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InChI

InChI 1.03InChI=1S/C19H21N7/c1-24-17(21-19(23-24)25-12-4-5-13-25)11-9-16-20-18-10-8-14-6-2-3-7-15(14)26(18)22-16/h2-3,6-8,10H,4-5,9,11-13H2,1H3

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InChIKey

InChI 1.03LFJNLJMXVAODRF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(10R)-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]quinoline
OpenEye OEToolkits 2.0.72-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]quinoline

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PDB entries

Showing all 1 items

PDB-5sg1:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n2c1ccc5c(n1nc2CCc3nc(nn3C)N4CCCC4)cccc5, micromolar IC50=0.029195

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