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- ChemComp-KFX: N-{[(4R)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl}-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: KFX
NameName: N-{[(4R)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl}-1-methyl-3-phenyl-1H-1,2,4-triazol-5-amine

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Chemical information

Composition
Formula: C17H18N8 / Number of atoms: 43 / Formula weight: 334.378 / Formal charge: 0
Others

5ski

Type: non-polymer / PDB classification: HETAIN / Three letter code: KFX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SKI
History
Create componentFeb 3, 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(nc1NCc1nc2c(C)ncc(C)n2n1)c1ccccc1
CACTVS 3.385Cn1nc(nc1NCc2nn3c(C)cnc(C)c3n2)c4ccccc4
OpenEye OEToolkits 2.0.7Cc1cnc(c2n1nc(n2)CNc3nc(nn3C)c4ccccc4)C

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SMILES CANONICAL

CACTVS 3.385Cn1nc(nc1NCc2nn3c(C)cnc(C)c3n2)c4ccccc4
OpenEye OEToolkits 2.0.7Cc1cnc(c2n1nc(n2)CNc3nc(nn3C)c4ccccc4)C

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InChI

InChI 1.03InChI=1S/C17H18N8/c1-11-9-18-12(2)16-20-14(22-25(11)16)10-19-17-21-15(23-24(17)3)13-7-5-4-6-8-13/h4-9H,10H2,1-3H3,(H,19,21,23)

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InChIKey

InChI 1.03YMGBFIKWDMVLQQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5ski:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n2(nc(c1ccccc1)nc2NCc4nn3c(cnc(c3n4)C)C)C, micromolar IC50=0.178156

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