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- ChemComp-JMU: N-[(4R)-6-cyano-2-phenylimidazo[1,2-a]pyridin-7-yl]-1-methyl-4-(m... -

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Basic information

EntryDatabase: PDB chemical components / ID: JMU
NameName: N-[(4R)-6-cyano-2-phenylimidazo[1,2-a]pyridin-7-yl]-1-methyl-4-(morpholine-4-carbonyl)-1H-pyrazole-3-carboxamide

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Chemical information

Composition
Formula: C24H21N7O3 / Number of atoms: 55 / Formula weight: 455.469 / Formal charge: 0
Others

5si8

Type: non-polymer / PDB classification: HETAIN / Three letter code: JMU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SI8
History
Create componentFeb 1, 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(c1cn(C)nc1C(=O)Nc1cc2nc(cn2cc1C#N)c1ccccc1)N1CCOCC1
CACTVS 3.385Cn1cc(C(=O)N2CCOCC2)c(n1)C(=O)Nc3cc4nc(cn4cc3C#N)c5ccccc5
OpenEye OEToolkits 2.0.7Cn1cc(c(n1)C(=O)Nc2cc3nc(cn3cc2C#N)c4ccccc4)C(=O)N5CCOCC5

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SMILES CANONICAL

CACTVS 3.385Cn1cc(C(=O)N2CCOCC2)c(n1)C(=O)Nc3cc4nc(cn4cc3C#N)c5ccccc5
OpenEye OEToolkits 2.0.7Cn1cc(c(n1)C(=O)Nc2cc3nc(cn3cc2C#N)c4ccccc4)C(=O)N5CCOCC5

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InChI

InChI 1.03InChI=1S/C24H21N7O3/c1-29-14-18(24(33)30-7-9-34-10-8-30)22(28-29)23(32)27-19-11-21-26-20(16-5-3-2-4-6-16)15-31(21)13-17(19)12-25/h2-6,11,13-15H,7-10H2,1H3,(H,27,32)

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InChIKey

InChI 1.03AUIFPDZDQMKKNE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(4R)-6-cyano-2-phenylimidazo[1,2-a]pyridin-7-yl]-1-methyl-4-(morpholine-4-carbonyl)-1H-pyrazole-3-carboxamide
OpenEye OEToolkits 2.0.7~{N}-(6-cyano-2-phenyl-imidazo[1,2-a]pyridin-7-yl)-1-methyl-4-morpholin-4-ylcarbonyl-pyrazole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5si8:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cn(nc1C(=O)Nc3cc2nc(cn2cc3C#N)c4ccccc4)C)C(=O)N5CCOCC5, micromolar IC50=0.060125

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