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- ChemComp-IKO: N-cyclopropyl-5-{2-[(4S)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazi... -

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Basic information

EntryDatabase: PDB chemical components / ID: IKO
NameName: N-cyclopropyl-5-{2-[(4S)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl]ethyl}-N,1-dimethyl-1H-1,2,4-triazol-3-amine

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Chemical information

Composition
Formula: C16H22N8 / Number of atoms: 46 / Formula weight: 326.399 / Formal charge: 0
Others

5sfh

Type: non-polymer / PDB classification: HETAIN / Three letter code: IKO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SFH
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 12.01CN(c1nc(CCc2nc3c(C)ncc(C)n3n2)n(C)n1)C1CC1
CACTVS 3.385Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N(C)C4CC4
OpenEye OEToolkits 2.0.7Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N(C)C4CC4)C

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SMILES CANONICAL

CACTVS 3.385Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N(C)C4CC4
OpenEye OEToolkits 2.0.7Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N(C)C4CC4)C

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InChI

InChI 1.03InChI=1S/C16H22N8/c1-10-9-17-11(2)15-18-13(20-24(10)15)7-8-14-19-16(21-23(14)4)22(3)12-5-6-12/h9,12H,5-8H2,1-4H3

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InChIKey

InChI 1.03HJUCVPLGWMJKKL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-cyclopropyl-5-{2-[(4S)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl]ethyl}-N,1-dimethyl-1H-1,2,4-triazol-3-amine
OpenEye OEToolkits 2.0.7~{N}-cyclopropyl-5-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-~{N},1-dimethyl-1,2,4-triazol-3-amine

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PDB entries

Showing all 1 items

PDB-5sfh:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N(C1CC1)(C)c2nn(c(n2)CCc4nn3c(cnc(c3n4)C)C)C, micromolar IC50=0.042255

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