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- ChemComp-IVT: (4S)-5,8-dimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-tri... -

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Basic information

EntryDatabase: PDB chemical components / ID: IVT
NameName: (4S)-5,8-dimethyl-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: C16H22N8 / Number of atoms: 46 / Formula weight: 326.399 / Formal charge: 0
Others

5sg6

Type: non-polymer / PDB classification: HETAIN / Three letter code: IVT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SG6
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 12.01Cn1nc(nc1CCc1nc2c(C)ncc(C)n2n1)N1CCCC1
CACTVS 3.385Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N4CCCC4
OpenEye OEToolkits 2.0.7Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CCCC4)C

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SMILES CANONICAL

CACTVS 3.385Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N4CCCC4
OpenEye OEToolkits 2.0.7Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CCCC4)C

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InChI

InChI 1.03InChI=1S/C16H22N8/c1-11-10-17-12(2)15-18-13(20-24(11)15)6-7-14-19-16(21-22(14)3)23-8-4-5-9-23/h10H,4-9H2,1-3H3

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InChIKey

InChI 1.03WZNPGGLMZXCEJN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-5,8-dimethyl-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 2.0.75,8-dimethyl-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-5sg6:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N4(c1nn(c(n1)CCc3nn2c(cnc(C)c2n3)C)C)CCCC4, micromolar IC50=0.0040613

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