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- ChemComp-IX5: 1-methyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]-4-(morph... -

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Basic information

EntryDatabase: PDB chemical components / ID: IX5
NameName: 1-methyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]-4-(morpholin-4-yl)-1H-pyrazolo[3,4-d]pyrimidine

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Chemical information

Composition
Formula: C21H23N7O2 / Number of atoms: 53 / Formula weight: 405.453 / Formal charge: 0
Others

5sgh

Type: non-polymer / PDB classification: HETAIN / Three letter code: IX5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SGH
History
Create componentFeb 1, 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(N2CCOCC2)c2cnn(C)c2n1)c1ccccc1
CACTVS 3.385Cn1cc(nc1COc2nc(N3CCOCC3)c4cnn(C)c4n2)c5ccccc5
OpenEye OEToolkits 2.0.7Cn1cc(nc1COc2nc3c(cnn3C)c(n2)N4CCOCC4)c5ccccc5

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SMILES CANONICAL

CACTVS 3.385Cn1cc(nc1COc2nc(N3CCOCC3)c4cnn(C)c4n2)c5ccccc5
OpenEye OEToolkits 2.0.7Cn1cc(nc1COc2nc3c(cnn3C)c(n2)N4CCOCC4)c5ccccc5

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InChI

InChI 1.03InChI=1S/C21H23N7O2/c1-26-13-17(15-6-4-3-5-7-15)23-18(26)14-30-21-24-19-16(12-22-27(19)2)20(25-21)28-8-10-29-11-9-28/h3-7,12-13H,8-11,14H2,1-2H3

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InChIKey

InChI 1.03YAVBWJKGJBVIKP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-methyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]-4-(morpholin-4-yl)-1H-pyrazolo[3,4-d]pyrimidine
OpenEye OEToolkits 2.0.74-[1-methyl-6-[(1-methyl-4-phenyl-imidazol-2-yl)methoxy]pyrazolo[3,4-d]pyrimidin-4-yl]morpholine

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PDB entries

Showing all 1 items

PDB-5sgh:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(nc(nc2c1cnn2C)OCc3nc(cn3C)c4ccccc4)N5CCOCC5, micromolar IC50=0.010108

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