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- ChemComp-JIC: N~4~-cyclopropyl-1-methyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridi... -

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Basic information

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

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Chemical information

Composition
Formula: C22H20N6O2 / Number of atoms: 50 / Formula weight: 400.433 / Formal charge: 0
Others

5sho

Type: non-polymer / PDB classification: HETAIN / Three letter code: JIC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SHO
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(NC1CC1)c1cnn(C)c1C(=O)Nc1cc2nc(cn2cc1)c1ccccc1
CACTVS 3.385Cn1ncc(C(=O)NC2CC2)c1C(=O)Nc3ccn4cc(nc4c3)c5ccccc5
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)NC2CC2)C(=O)Nc3ccn4cc(nc4c3)c5ccccc5

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SMILES CANONICAL

CACTVS 3.385Cn1ncc(C(=O)NC2CC2)c1C(=O)Nc3ccn4cc(nc4c3)c5ccccc5
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)NC2CC2)C(=O)Nc3ccn4cc(nc4c3)c5ccccc5

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InChI

InChI 1.03InChI=1S/C22H20N6O2/c1-27-20(17(12-23-27)21(29)24-15-7-8-15)22(30)25-16-9-10-28-13-18(26-19(28)11-16)14-5-3-2-4-6-14/h2-6,9-13,15H,7-8H2,1H3,(H,24,29)(H,25,30)

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InChIKey

InChI 1.03LKUIZRWATPLATP-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5sho:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C(=O)(NC1CC1)c5c(C(Nc3cc2nc(cn2cc3)c4ccccc4)=O)n(nc5)C, micromolar IC50=0.000960

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