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- ChemComp-IKE: N~4~,1-dimethyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: IKE
NameName: N~4~,1-dimethyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-4,5-dicarboxamide

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Chemical information

Composition
Formula: C19H17N7O2 / Number of atoms: 45 / Formula weight: 375.384 / Formal charge: 0
Others

5sk1

Type: non-polymer / PDB classification: HETAIN / Three letter code: IKE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SK1
History
Create componentJan 26, 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 12.01O=C(NC)c1cnn(C)c1C(=O)Nc1ccn2cc(nc2n1)c1ccccc1
CACTVS 3.385CNC(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3n2)c4ccccc4
OpenEye OEToolkits 2.0.7CNC(=O)c1cnn(c1C(=O)Nc2ccn3cc(nc3n2)c4ccccc4)C

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3n2)c4ccccc4
OpenEye OEToolkits 2.0.7CNC(=O)c1cnn(c1C(=O)Nc2ccn3cc(nc3n2)c4ccccc4)C

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InChI

InChI 1.03InChI=1S/C19H17N7O2/c1-20-17(27)13-10-21-25(2)16(13)18(28)23-15-8-9-26-11-14(22-19(26)24-15)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,20,27)(H,22,23,24,28)

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InChIKey

InChI 1.03FNXARQHKLABKOU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~4~,1-dimethyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-4,5-dicarboxamide
OpenEye OEToolkits 2.0.7~{N}4,2-dimethyl-~{N}3-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-3,4-dicarboxamide

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PDB entries

Showing all 1 items

PDB-5sk1:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c12nc(cn1ccc(n2)NC(c3c(C(=O)NC)cnn3C)=O)c4ccccc4, micromolar IC50=0.01331975

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