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- ChemComp-KA6: 1-methyl-4-(morpholine-4-carbonyl)-N-[(4S)-2-(pyrrolidin-1-yl)[1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: KA6
NameName: 1-methyl-4-(morpholine-4-carbonyl)-N-[(4S)-2-(pyrrolidin-1-yl)[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide

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Chemical information

Composition
Formula: C20H24N8O3 / Number of atoms: 55 / Formula weight: 424.456 / Formal charge: 0
Others

5sjz

Type: non-polymer / PDB classification: HETAIN / Three letter code: KA6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SJZ
History
Create componentFeb 3, 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(nn2cc1)N1CCCC1)N1CCOCC1
CACTVS 3.385Cn1ncc(C(=O)N2CCOCC2)c1C(=O)Nc3ccn4nc(nc4c3)N5CCCC5
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N2CCOCC2)C(=O)Nc3ccn4c(c3)nc(n4)N5CCCC5

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SMILES CANONICAL

CACTVS 3.385Cn1ncc(C(=O)N2CCOCC2)c1C(=O)Nc3ccn4nc(nc4c3)N5CCCC5
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N2CCOCC2)C(=O)Nc3ccn4c(c3)nc(n4)N5CCCC5

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InChI

InChI 1.03InChI=1S/C20H24N8O3/c1-25-17(15(13-21-25)19(30)26-8-10-31-11-9-26)18(29)22-14-4-7-28-16(12-14)23-20(24-28)27-5-2-3-6-27/h4,7,12-13H,2-3,5-6,8-11H2,1H3,(H,22,29)

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InChIKey

InChI 1.03CYTHALBFRRATMJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-methyl-4-(morpholine-4-carbonyl)-N-[(4S)-2-(pyrrolidin-1-yl)[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide
OpenEye OEToolkits 2.0.72-methyl-4-morpholin-4-ylcarbonyl-~{N}-(2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5sjz:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N1(CCOCC1)C(c2c(n(nc2)C)C(Nc4cc3nc(nn3cc4)N5CCCC5)=O)=O, micromolar IC50=0.0008908

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