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- ChemComp-IIR: {(4S)-2-cyclopropyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyny... -

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Basic information

EntryDatabase: PDB chemical components / ID: IIR
NameName: {(4S)-2-cyclopropyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazin-3-yl}methanol

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Chemical information

Composition
Formula: C22H19N5O / Number of atoms: 47 / Formula weight: 369.419 / Formal charge: 0
Others

5sey

Type: non-polymer / PDB classification: HETAIN / Three letter code: IIR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SEY
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(nc1C#Cc1ccc2nc(c(CO)n2n1)C1CC1)c1ccccc1
CACTVS 3.385Cn1cc(nc1C#Cc2ccc3nc(C4CC4)c(CO)n3n2)c5ccccc5
OpenEye OEToolkits 2.0.7Cn1cc(nc1C#Cc2ccc3nc(c(n3n2)CO)C4CC4)c5ccccc5

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SMILES CANONICAL

CACTVS 3.385Cn1cc(nc1C#Cc2ccc3nc(C4CC4)c(CO)n3n2)c5ccccc5
OpenEye OEToolkits 2.0.7Cn1cc(nc1C#Cc2ccc3nc(c(n3n2)CO)C4CC4)c5ccccc5

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InChI

InChI 1.03InChI=1S/C22H19N5O/c1-26-13-18(15-5-3-2-4-6-15)23-20(26)11-9-17-10-12-21-24-22(16-7-8-16)19(14-28)27(21)25-17/h2-6,10,12-13,16,28H,7-8,14H2,1H3

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InChIKey

InChI 1.03NRZGQNLAJIVVOU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{(4S)-2-cyclopropyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazin-3-yl}methanol
OpenEye OEToolkits 2.0.7[2-cyclopropyl-6-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazin-3-yl]methanol

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PDB entries

Showing all 2 items

PDB-5sey:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1(C)c(nc(c1)c2ccccc2)C#Cc5nn3c(nc(c3CO)C4CC4)cc5, micromolar IC50=0.046595

PDB-5sk3:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n2(cc(c1ccccc1)nc2CCc5nn3c(nc(c3CO)C4CC4)cc5)C, micromolar IC50=0.655585

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