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- ChemComp-IGO: (4S)-5,6,8-trimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: IGO
NameName: (4S)-5,6,8-trimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrazine

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Chemical information

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

5seq

Type: non-polymer / PDB classification: HETAIN / Three letter code: IGO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SEQ
History
Create componentJan 25, 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 12.01Cn1nc(nc1CCc1nc2c(C)nc(C)c(C)n2n1)N1CCCC1
CACTVS 3.385Cn1nc(nc1CCc2nn3c(C)c(C)nc(C)c3n2)N4CCCC4
OpenEye OEToolkits 2.0.7Cc1c(n2c(c(n1)C)nc(n2)CCc3nc(nn3C)N4CCCC4)C

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SMILES CANONICAL

CACTVS 3.385Cn1nc(nc1CCc2nn3c(C)c(C)nc(C)c3n2)N4CCCC4
OpenEye OEToolkits 2.0.7Cc1c(n2c(c(n1)C)nc(n2)CCc3nc(nn3C)N4CCCC4)C

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InChI

InChI 1.03InChI=1S/C17H24N8/c1-11-13(3)25-16(12(2)18-11)19-14(21-25)7-8-15-20-17(22-23(15)4)24-9-5-6-10-24/h5-10H2,1-4H3

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InChIKey

InChI 1.03OLLMHJKEIBORDO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-5,6,8-trimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrazine
OpenEye OEToolkits 2.0.75,6,8-trimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine

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PDB entries

Showing all 1 items

PDB-5seq:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(nn(c(n1)CCc2nn3c(n2)c(nc(c3C)C)C)C)N4CCCC4, micromolar IC50=0.037262

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