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- ChemComp-EIK: 5,8-dimethyl-2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-[1,2,4]... -

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Basic information

EntryDatabase: PDB chemical components / ID: EIK
NameName: 5,8-dimethyl-2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine

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Chemical information

Composition
Formula: C19H20N6 / Number of atoms: 45 / Formula weight: 332.402 / Formal charge: 0
OthersType: non-polymer / PDB classification: HETAIN / Three letter code: EIK / Ideal coordinates details: Corina
History
Create componentJan 6, 2022
Modify descriptorAug 22, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cn1cc(nc1CCc2nn3c(C)cnc(C)c3n2)c4ccccc4
OpenEye OEToolkits 2.0.7Cc1cnc(c2n1nc(n2)CCc3nc(cn3C)c4ccccc4)C

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SMILES CANONICAL

CACTVS 3.385Cn1cc(nc1CCc2nn3c(C)cnc(C)c3n2)c4ccccc4
OpenEye OEToolkits 2.0.7Cc1cnc(c2n1nc(n2)CCc3nc(cn3C)c4ccccc4)C

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InChI

InChI 1.06InChI=1S/C19H20N6/c1-13-11-20-14(2)19-22-17(23-25(13)19)9-10-18-21-16(12-24(18)3)15-7-5-4-6-8-15/h4-8,11-12H,9-10H2,1-3H3

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InChIKey

InChI 1.06NBKCQLCLNHGTJU-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-5sij:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cnc(C)c2nc(nn12)CCc3nc(cn3C)c4ccccc4)C, micromolar IC50=0.00044725

PDB-7qq4:
Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate

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