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- ChemComp-ID9: (4R)-2,3-dimethyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]... -

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Basic information

EntryDatabase: PDB chemical components / ID: ID9
NameName: (4R)-2,3-dimethyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]imidazo[1,2-b]pyridazine

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Chemical information

Composition
Formula: C19H19N5O / Number of atoms: 44 / Formula weight: 333.387 / Formal charge: 0
Others

5se9

Type: non-polymer / PDB classification: HETAIN / Three letter code: ID9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SE9
History
Create componentJan 25, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / BindingDB / PubChem / SureChEMBL / 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(nc1COc1ccc2nc(C)c(C)n2n1)c1ccccc1
CACTVS 3.385Cn1cc(nc1COc2ccc3nc(C)c(C)n3n2)c4ccccc4
OpenEye OEToolkits 2.0.7Cc1c(n2c(n1)ccc(n2)OCc3nc(cn3C)c4ccccc4)C

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SMILES CANONICAL

CACTVS 3.385Cn1cc(nc1COc2ccc3nc(C)c(C)n3n2)c4ccccc4
OpenEye OEToolkits 2.0.7Cc1c(n2c(n1)ccc(n2)OCc3nc(cn3C)c4ccccc4)C

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InChI

InChI 1.03InChI=1S/C19H19N5O/c1-13-14(2)24-17(20-13)9-10-19(22-24)25-12-18-21-16(11-23(18)3)15-7-5-4-6-8-15/h4-11H,12H2,1-3H3

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InChIKey

InChI 1.03QXYBYVXOVCAYLM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-2,3-dimethyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]imidazo[1,2-b]pyridazine
OpenEye OEToolkits 2.0.72,3-dimethyl-6-[(1-methyl-4-phenyl-imidazol-2-yl)methoxy]imidazo[1,2-b]pyridazine

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PDB entries

Showing all 1 items

PDB-5se9:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1cc(nn2c1nc(c2C)C)OCc3nc(cn3C)c4ccccc4, micromolar IC50=0.007179

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