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- ChemComp-JQL: 1-methyl-4-[(2R)-2-methylpyrrolidine-1-carbonyl]-N-[(4R)-2-phenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: JQL
NameName: 1-methyl-4-[(2R)-2-methylpyrrolidine-1-carbonyl]-N-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide

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Chemical information

Composition
Formula: C24H24N6O2 / Number of atoms: 56 / Formula weight: 428.486 / Formal charge: 0
Others

5sim

Type: non-polymer / PDB classification: HETAIN / Three letter code: JQL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SIM
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(c1cnn(C)c1C(=O)Nc1cc2nc(cn2cc1)c1ccccc1)N1CCCC1C
CACTVS 3.385C[CH]1CCCN1C(=O)c2cnn(C)c2C(=O)Nc3ccn4cc(nc4c3)c5ccccc5
OpenEye OEToolkits 2.0.7CC1CCCN1C(=O)c2cnn(c2C(=O)Nc3ccn4cc(nc4c3)c5ccccc5)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CCCN1C(=O)c2cnn(C)c2C(=O)Nc3ccn4cc(nc4c3)c5ccccc5
OpenEye OEToolkits 2.0.7C[C@@H]1CCCN1C(=O)c2cnn(c2C(=O)Nc3ccn4cc(nc4c3)c5ccccc5)C

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InChI

InChI 1.03InChI=1S/C24H24N6O2/c1-16-7-6-11-30(16)24(32)19-14-25-28(2)22(19)23(31)26-18-10-12-29-15-20(27-21(29)13-18)17-8-4-3-5-9-17/h3-5,8-10,12-16H,6-7,11H2,1-2H3,(H,26,31)

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InChIKey

InChI 1.03HONRTOICGWVZKJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-methyl-4-[(2R)-2-methylpyrrolidine-1-carbonyl]-N-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide
OpenEye OEToolkits 2.0.72-methyl-4-[(2~{R})-2-methylpyrrolidin-1-yl]carbonyl-~{N}-(2-phenylimidazo[1,2-a]pyridin-7-yl)pyrazole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5sim:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C(=O)(N1CCCC1C)c5c(C(Nc3cc2nc(cn2cc3)c4ccccc4)=O)n(nc5)C, micromolar IC50=0.000107

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