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- ChemComp-SJ0: N-[(5P,8R)-5-(2-cyano-5-{[(3R)-1-methylpyrrolidin-3-yl]methoxy}py... -

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Basic information

EntryDatabase: PDB chemical components / ID: SJ0
NameName: N-[(5P,8R)-5-(2-cyano-5-{[(3R)-1-methylpyrrolidin-3-yl]methoxy}pyridin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

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Chemical information

Composition
Formula: C23H24N6O2 / Number of atoms: 55 / Formula weight: 416.476 / Formal charge: 0
Others

8txy

Type: non-polymer / PDB classification: HETAIN / Three letter code: SJ0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8TXY
History
Create componentAug 25, 2023
Initial releaseJan 10, 2024
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 12.01CN1CCC(C1)COc1cnc(C#N)cc1c1ccn2nc(cc2c1)NC(=O)C1CC1
CACTVS 3.385CN1CC[CH](COc2cnc(cc2c3ccn4nc(NC(=O)C5CC5)cc4c3)C#N)C1
OpenEye OEToolkits 2.0.7CN1CCC(C1)COc2cnc(cc2c3ccn4c(c3)cc(n4)NC(=O)C5CC5)C#N

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SMILES CANONICAL

CACTVS 3.385CN1CC[C@@H](COc2cnc(cc2c3ccn4nc(NC(=O)C5CC5)cc4c3)C#N)C1
OpenEye OEToolkits 2.0.7CN1CC[C@H](C1)COc2cnc(cc2c3ccn4c(c3)cc(n4)NC(=O)C5CC5)C#N

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InChI

InChI 1.06InChI=1S/C23H24N6O2/c1-28-6-4-15(13-28)14-31-21-12-25-18(11-24)9-20(21)17-5-7-29-19(8-17)10-22(27-29)26-23(30)16-2-3-16/h5,7-10,12,15-16H,2-4,6,13-14H2,1H3,(H,26,27,30)/t15-/m1/s1

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InChIKey

InChI 1.06GMHAIVQASIBHJM-OAHLLOKOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(5P,8R)-5-(2-cyano-5-{[(3R)-1-methylpyrrolidin-3-yl]methoxy}pyridin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
OpenEye OEToolkits 2.0.7~{N}-[5-[2-cyano-5-[[(3~{R})-1-methylpyrrolidin-3-yl]methoxy]pyridin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

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PDB entries

Showing all 1 items

PDB-8txy:
X-ray crystal structure of JRD-SIK1/2i-3 bound to a MARK2-SIK2 chimera

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