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- ChemComp-IKB: (4S)-5,8-dimethyl-2-{2-[1-methyl-3-(piperidin-1-yl)-1H-1,2,4-tria... -

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Basic information

EntryDatabase: PDB chemical components / ID: IKB
NameName: (4S)-5,8-dimethyl-2-{2-[1-methyl-3-(piperidin-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

5sfd

Type: non-polymer / PDB classification: HETAIN / Three letter code: IKB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SFD
History
Create componentJan 26, 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(nc1CCc1nc2c(C)ncc(C)n2n1)N1CCCCC1
CACTVS 3.385Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N4CCCCC4
OpenEye OEToolkits 2.0.7Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CCCCC4)C

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SMILES CANONICAL

CACTVS 3.385Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N4CCCCC4
OpenEye OEToolkits 2.0.7Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CCCCC4)C

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InChI

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

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InChIKey

InChI 1.03BBNSWWZHFDVDKN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-5,8-dimethyl-2-{2-[1-methyl-3-(piperidin-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-piperidin-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-5sfd:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1(nc(nc1CCc2nn3c(n2)c(ncc3C)C)N4CCCCC4)C, micromolar IC50=0.03165

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