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- ChemComp-K2L: 1-(2-{2-[(4S)-5,8-dimethyl[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]et... -

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Basic information

EntryDatabase: PDB chemical components / ID: K2L
NameName: 1-(2-{2-[(4S)-5,8-dimethyl[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl}-1-methyl-1H-imidazol-4-yl)pyrrolidin-2-one

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Chemical information

Composition
Formula: C17H21N7O / Number of atoms: 46 / Formula weight: 339.395 / Formal charge: 0
Others

5sjg

Type: non-polymer / PDB classification: HETAIN / Three letter code: K2L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SJG
History
Create componentFeb 2, 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 12.01O=C1CCCN1c1nc(CCc2nc3c(C)cnc(C)n3n2)n(C)c1
CACTVS 3.385Cn1cc(nc1CCc2nn3c(C)ncc(C)c3n2)N4CCCC4=O
OpenEye OEToolkits 2.0.7Cc1cnc(n2c1nc(n2)CCc3nc(cn3C)N4CCCC4=O)C

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SMILES CANONICAL

CACTVS 3.385Cn1cc(nc1CCc2nn3c(C)ncc(C)c3n2)N4CCCC4=O
OpenEye OEToolkits 2.0.7Cc1cnc(n2c1nc(n2)CCc3nc(cn3C)N4CCCC4=O)C

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InChI

InChI 1.03InChI=1S/C17H21N7O/c1-11-9-18-12(2)24-17(11)19-13(21-24)6-7-14-20-15(10-22(14)3)23-8-4-5-16(23)25/h9-10H,4-8H2,1-3H3

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InChIKey

InChI 1.03GIKLNBNHTSSEKI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(2-{2-[(4S)-5,8-dimethyl[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl}-1-methyl-1H-imidazol-4-yl)pyrrolidin-2-one
OpenEye OEToolkits 2.0.71-[2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethyl]-1-methyl-imidazol-4-yl]pyrrolidin-2-one

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PDB entries

Showing all 1 items

PDB-5sjg:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C4CCN(c1cn(c(n1)CCc3nn2c(ncc(c2n3)C)C)C)C4=O, micromolar IC50=0.039238

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