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- ChemComp-IG9: 4-(azetidine-1-carbonyl)-1-methyl-N-[1-(quinolin-2-yl)-1H-imidazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: IG9
NameName: 4-(azetidine-1-carbonyl)-1-methyl-N-[1-(quinolin-2-yl)-1H-imidazol-4-yl]-1H-pyrazole-5-carboxamide

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Chemical information

Composition
Formula: C21H19N7O2 / Number of atoms: 49 / Formula weight: 401.421 / Formal charge: 0
Others

5sen

Type: non-polymer / PDB classification: HETAIN / Three letter code: IG9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SEN
History
Create componentJan 25, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / PubChem / 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)Nc1cn(cn1)c1ccc2ccccc2n1)N1CCC1
CACTVS 3.385Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cn(cn3)c4ccc5ccccc5n4
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3cn(cn3)c4ccc5ccccc5n4

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SMILES CANONICAL

CACTVS 3.385Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cn(cn3)c4ccc5ccccc5n4
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3cn(cn3)c4ccc5ccccc5n4

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InChI

InChI 1.03InChI=1S/C21H19N7O2/c1-26-19(15(11-23-26)21(30)27-9-4-10-27)20(29)25-17-12-28(13-22-17)18-8-7-14-5-2-3-6-16(14)24-18/h2-3,5-8,11-13H,4,9-10H2,1H3,(H,25,29)

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InChIKey

InChI 1.03HLOIHBUUYVDORH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(azetidine-1-carbonyl)-1-methyl-N-[1-(quinolin-2-yl)-1H-imidazol-4-yl]-1H-pyrazole-5-carboxamide
OpenEye OEToolkits 2.0.74-(azetidin-1-ylcarbonyl)-2-methyl-~{N}-(1-quinolin-2-ylimidazol-4-yl)pyrazole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5sen:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c4(c(C(=O)Nc3cn(c2nc1ccccc1cc2)cn3)n(C)nc4)C(=O)N5CCC5, micromolar IC50=0.000697

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