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- ChemComp-IJ0: (4S)-2-(difluoromethyl)-3-methyl-6-[(1-methyl-4-phenyl-1H-imidazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: IJ0
NameName: (4S)-2-(difluoromethyl)-3-methyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine

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Chemical information

Composition
Formula: C20H15F2N5 / Number of atoms: 42 / Formula weight: 363.363 / Formal charge: 0
Others

5sf1

Type: non-polymer / PDB classification: HETAIN / Three letter code: IJ0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SF1
History
Create componentJan 26, 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 12.01FC(F)c1nc2ccc(nn2c1C)C#Cc1nc(cn1C)c1ccccc1
CACTVS 3.385Cn1cc(nc1C#Cc2ccc3nc(C(F)F)c(C)n3n2)c4ccccc4
OpenEye OEToolkits 2.0.7Cc1c(nc2n1nc(cc2)C#Cc3nc(cn3C)c4ccccc4)C(F)F

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SMILES CANONICAL

CACTVS 3.385Cn1cc(nc1C#Cc2ccc3nc(C(F)F)c(C)n3n2)c4ccccc4
OpenEye OEToolkits 2.0.7Cc1c(nc2n1nc(cc2)C#Cc3nc(cn3C)c4ccccc4)C(F)F

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InChI

InChI 1.03InChI=1S/C20H15F2N5/c1-13-19(20(21)22)24-18-11-9-15(25-27(13)18)8-10-17-23-16(12-26(17)2)14-6-4-3-5-7-14/h3-7,9,11-12,20H,1-2H3

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InChIKey

InChI 1.03QFLLCXKNGXVARH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-2-(difluoromethyl)-3-methyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine
OpenEye OEToolkits 2.0.72-[bis(fluoranyl)methyl]-3-methyl-6-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine

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PDB entries

Showing all 1 items

PDB-5sf1:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1cc(nn2c1nc(c2C)C(F)F)C#Cc3nc(cn3C)c4ccccc4, micromolar IC50=0.001029

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