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- ChemComp-KI4: N-{3-[(4R)-imidazo[1,2-a]pyridin-2-yl]phenyl}-1-methyl-3-[(pyrimi... -

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Basic information

EntryDatabase: PDB chemical components / ID: KI4
NameName: N-{3-[(4R)-imidazo[1,2-a]pyridin-2-yl]phenyl}-1-methyl-3-[(pyrimidin-5-yl)amino]-1H-pyrazole-4-carboxamide

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Chemical information

Composition
Formula: C22H18N8O / Number of atoms: 49 / Formula weight: 410.431 / Formal charge: 0
Others

5sko

Type: non-polymer / PDB classification: HETAIN / Three letter code: KI4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SKO
History
Create componentFeb 3, 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(c(Nc2cncnc2)n1)C(=O)Nc1cc(ccc1)c1cn2ccccc2n1
CACTVS 3.385Cn1cc(C(=O)Nc2cccc(c2)c3cn4ccccc4n3)c(Nc5cncnc5)n1
OpenEye OEToolkits 2.0.7Cn1cc(c(n1)Nc2cncnc2)C(=O)Nc3cccc(c3)c4cn5ccccc5n4

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SMILES CANONICAL

CACTVS 3.385Cn1cc(C(=O)Nc2cccc(c2)c3cn4ccccc4n3)c(Nc5cncnc5)n1
OpenEye OEToolkits 2.0.7Cn1cc(c(n1)Nc2cncnc2)C(=O)Nc3cccc(c3)c4cn5ccccc5n4

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InChI

InChI 1.03InChI=1S/C22H18N8O/c1-29-12-18(21(28-29)25-17-10-23-14-24-11-17)22(31)26-16-6-4-5-15(9-16)19-13-30-8-3-2-7-20(30)27-19/h2-14H,1H3,(H,25,28)(H,26,31)

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InChIKey

InChI 1.03BRDFXUKUYCJISF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{3-[(4R)-imidazo[1,2-a]pyridin-2-yl]phenyl}-1-methyl-3-[(pyrimidin-5-yl)amino]-1H-pyrazole-4-carboxamide
OpenEye OEToolkits 2.0.7~{N}-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-1-methyl-3-(pyrimidin-5-ylamino)pyrazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-5sko:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cn(nc1Nc2cncnc2)C)C(Nc3cccc(c3)c4cn5c(n4)cccc5)=O, micromolar IC50=0.051579

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