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- ChemComp-JN6: N~4~-(2-hydroxyethyl)-1-methyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: JN6
NameName: N~4~-(2-hydroxyethyl)-1-methyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-4,5-dicarboxamide

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Chemical information

Composition
Formula: C20H19N7O3 / Number of atoms: 49 / Formula weight: 405.41 / Formal charge: 0
Others

5si9

Type: non-polymer / PDB classification: HETAIN / Three letter code: JN6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SI9
History
Create componentFeb 1, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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 12.01O=C(NCCO)c1cnn(C)c1C(=O)Nc1ccn2cc(nc2n1)c1ccccc1
CACTVS 3.385Cn1ncc(C(=O)NCCO)c1C(=O)Nc2ccn3cc(nc3n2)c4ccccc4
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)NCCO)C(=O)Nc2ccn3cc(nc3n2)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385Cn1ncc(C(=O)NCCO)c1C(=O)Nc2ccn3cc(nc3n2)c4ccccc4
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)NCCO)C(=O)Nc2ccn3cc(nc3n2)c4ccccc4

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InChI

InChI 1.03InChI=1S/C20H19N7O3/c1-26-17(14(11-22-26)18(29)21-8-10-28)19(30)24-16-7-9-27-12-15(23-20(27)25-16)13-5-3-2-4-6-13/h2-7,9,11-12,28H,8,10H2,1H3,(H,21,29)(H,23,24,25,30)

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InChIKey

InChI 1.03DCBNCLCYKVAMBW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~4~-(2-hydroxyethyl)-1-methyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-4,5-dicarboxamide
OpenEye OEToolkits 2.0.7~{N}4-(2-hydroxyethyl)-2-methyl-~{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-5si9:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c12nc(cn1ccc(n2)NC(c3c(cnn3C)C(NCCO)=O)=O)c4ccccc4, micromolar IC50=0.054287

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