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- ChemComp-IEB: 2,9-dimethyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]-9H-purine -

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Basic information

EntryDatabase: PDB chemical components / ID: IEB
NameName: 2,9-dimethyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]-9H-purine

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Chemical information

Composition
Formula: C18H18N6O / Number of atoms: 43 / Formula weight: 334.375 / Formal charge: 0
Others

5se6

Type: non-polymer / PDB classification: HETAIN / Three letter code: IEB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SE6
History
Create componentJan 25, 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 12.01Cn1cc(nc1COc1nc(C)nc2c1ncn2C)c1ccccc1
CACTVS 3.385Cn1cc(nc1COc2nc(C)nc3n(C)cnc23)c4ccccc4
OpenEye OEToolkits 2.0.7Cc1nc2c(c(n1)OCc3nc(cn3C)c4ccccc4)ncn2C

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SMILES CANONICAL

CACTVS 3.385Cn1cc(nc1COc2nc(C)nc3n(C)cnc23)c4ccccc4
OpenEye OEToolkits 2.0.7Cc1nc2c(c(n1)OCc3nc(cn3C)c4ccccc4)ncn2C

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InChI

InChI 1.03InChI=1S/C18H18N6O/c1-12-20-17-16(19-11-24(17)3)18(21-12)25-10-15-22-14(9-23(15)2)13-7-5-4-6-8-13/h4-9,11H,10H2,1-3H3

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InChIKey

InChI 1.03FGJNVAWVKKSKHE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,9-dimethyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]-9H-purine
OpenEye OEToolkits 2.0.72,9-dimethyl-6-[(1-methyl-4-phenyl-imidazol-2-yl)methoxy]purine

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PDB entries

Showing all 1 items

PDB-5se6:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(nc4c(c(n1)OCc2nc(cn2C)c3ccccc3)ncn4C)C, micromolar IC50=0.099277

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