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- ChemComp-50F: 2-[[1-cyclopentyl-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]a... -

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Basic information

EntryDatabase: PDB chemical components / ID: 50F
NameName: 2-[[1-cyclopentyl-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]amino]pyridine-4-carbonitrile

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Chemical information

Composition
Formula: C22H28N6O / Number of atoms: 57 / Formula weight: 392.497 / Formal charge: 0
Others

5ceq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 50F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5CEQ
History
Create componentJul 7, 2015
Initial releaseOct 14, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / GtoPharmacology / Nikkaji / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385N#Cc1ccnc(Nc2cc(C3CCN(CC3)C4COC4)n(n2)C5CCCC5)c1
OpenEye OEToolkits 1.9.2c1cnc(cc1C#N)Nc2cc(n(n2)C3CCCC3)C4CCN(CC4)C5COC5

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SMILES CANONICAL

CACTVS 3.385N#Cc1ccnc(Nc2cc(C3CCN(CC3)C4COC4)n(n2)C5CCCC5)c1
OpenEye OEToolkits 1.9.2c1cnc(cc1C#N)Nc2cc(n(n2)C3CCCC3)C4CCN(CC4)C5COC5

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InChI

InChI 1.03InChI=1S/C22H28N6O/c23-13-16-5-8-24-21(11-16)25-22-12-20(28(26-22)18-3-1-2-4-18)17-6-9-27(10-7-17)19-14-29-15-19/h5,8,11-12,17-19H,1-4,6-7,9-10,14-15H2,(H,24,25,26)

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InChIKey

InChI 1.03GMTAOJMPNXLKJI-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.9.22-[[1-cyclopentyl-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]amino]pyridine-4-carbonitrile

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PDB entries

Showing all 1 items

PDB-5ceq:
DLK in complex with inhibitor 2-((1-cyclopentyl-5-(1-(oxetan-3-yl)piperidin-4-yl)-1H-pyrazol-3-yl)amino)isonicotinonitrile

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