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- ChemComp-JXI: 1-methyl-6-{2-[(4R)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: JXI
NameName: 1-methyl-6-{2-[(4R)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]ethyl}-1,2,3,5-tetrahydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

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Chemical information

Composition
Formula: C18H22N6O / Number of atoms: 47 / Formula weight: 338.407 / Formal charge: 0
Others

5sj4

Type: non-polymer / PDB classification: HETAIN / Three letter code: JXI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SJ4
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 12.01CN1CC(N=C1CCC=1NC(=O)C=2CNN(C)C=2N=1)c1ccccc1
CACTVS 3.385CN1C[CH](N=C1CCC2=NC3=C(CNN3C)C(=O)N2)c4ccccc4
OpenEye OEToolkits 2.0.7CN1CC(N=C1CCC2=NC3=C(CNN3C)C(=O)N2)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385CN1C[C@H](N=C1CCC2=NC3=C(CNN3C)C(=O)N2)c4ccccc4
OpenEye OEToolkits 2.0.7CN1CC(N=C1CCC2=NC3=C(CNN3C)C(=O)N2)c4ccccc4

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InChI

InChI 1.03InChI=1S/C18H22N6O/c1-23-11-14(12-6-4-3-5-7-12)20-16(23)9-8-15-21-17-13(18(25)22-15)10-19-24(17)2/h3-7,14,19H,8-11H2,1-2H3,(H,21,22,25)/t14-/m0/s1

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InChIKey

InChI 1.03YWNHEXXUQYGDSR-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-methyl-6-{2-[(4R)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]ethyl}-1,2,3,5-tetrahydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
OpenEye OEToolkits 2.0.71-methyl-6-[2-(1-methyl-4-phenyl-4,5-dihydroimidazol-2-yl)ethyl]-3,5-dihydro-2~{H}-pyrazolo[3,4-d]pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-5sj4:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(ccccc1)c2cn(C)c(n2)CCC3=Nc4c(C(N3)=O)cnn4C, micromolar IC50=0.04979

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