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

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Basic information

EntryDatabase: PDB chemical components / ID: IOZ
NameName: (4S)-5,8-dimethyl-2-{2-[1-methyl-5-(pyrrolidin-1-yl)-1H-1,2,4-triazol-3-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

5sft

Type: non-polymer / PDB classification: HETAIN / Three letter code: IOZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SFT
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(CCc2nc3c(C)ncc(C)n3n2)nc1N1CCCC1
CACTVS 3.385Cn1nc(CCc2nn3c(C)cnc(C)c3n2)nc1N4CCCC4
OpenEye OEToolkits 2.0.7Cc1cnc(c2n1nc(n2)CCc3nc(n(n3)C)N4CCCC4)C

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SMILES CANONICAL

CACTVS 3.385Cn1nc(CCc2nn3c(C)cnc(C)c3n2)nc1N4CCCC4
OpenEye OEToolkits 2.0.7Cc1cnc(c2n1nc(n2)CCc3nc(n(n3)C)N4CCCC4)C

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InChI

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

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InChIKey

InChI 1.03MFSAVONGMFLUNG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-5,8-dimethyl-2-{2-[1-methyl-5-(pyrrolidin-1-yl)-1H-1,2,4-triazol-3-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrazine
OpenEye OEToolkits 2.0.75,8-dimethyl-2-[2-(1-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-5sft:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N1(CCCC1)c2nc(nn2C)CCc4nn3c(cnc(c3n4)C)C, micromolar IC50=0.0029272

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