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- ChemComp-IF2: 2-methyl-3-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: IF2
NameName: 2-methyl-3-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}quinoxaline

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Chemical information

Composition
Formula: C18H22N6 / Number of atoms: 46 / Formula weight: 322.407 / Formal charge: 0
Others

5seb

Type: non-polymer / PDB classification: HETAIN / Three letter code: IF2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SEB
History
Create componentJan 25, 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(nc1CCc1nc2ccccc2nc1C)N1CCCC1
CACTVS 3.385Cn1nc(nc1CCc2nc3ccccc3nc2C)N4CCCC4
OpenEye OEToolkits 2.0.7Cc1c(nc2ccccc2n1)CCc3nc(nn3C)N4CCCC4

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SMILES CANONICAL

CACTVS 3.385Cn1nc(nc1CCc2nc3ccccc3nc2C)N4CCCC4
OpenEye OEToolkits 2.0.7Cc1c(nc2ccccc2n1)CCc3nc(nn3C)N4CCCC4

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InChI

InChI 1.03InChI=1S/C18H22N6/c1-13-14(20-16-8-4-3-7-15(16)19-13)9-10-17-21-18(22-23(17)2)24-11-5-6-12-24/h3-4,7-8H,5-6,9-12H2,1-2H3

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InChIKey

InChI 1.03ZUAIWYADJGPJRY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-methyl-3-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}quinoxaline
OpenEye OEToolkits 2.0.72-methyl-3-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]quinoxaline

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PDB entries

Showing all 1 items

PDB-5seb:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N1(CCCC1)c2nn(c(n2)CCc3nc4c(nc3C)cccc4)C, micromolar IC50=0.061409

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