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- ChemComp-1QK: 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1QK
NameName: 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium
Synonyms: DINACICLIB

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Chemical information

Composition
Formula: C21H29N6O2 / Number of atoms: 58 / Formula weight: 397.494 / Formal charge: 1
Others

4kcx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1QK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KCX
History
Create componentApr 26, 2013
Other modificationSep 18, 2013
Modify synonymsJan 10, 2014
Modify synonymsMar 1, 2021
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 12.01n2c(cc(NCc1ccc[n+](O)c1)n3ncc(c23)CC)N4C(CCO)CCCC4
CACTVS 3.370CCc1cnn2c(NCc3ccc[n+](O)c3)cc(nc12)N4CCCC[CH]4CCO
OpenEye OEToolkits 1.7.6CCc1cnn2c1nc(cc2NCc3ccc[n+](c3)O)N4CCCCC4CCO

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SMILES CANONICAL

CACTVS 3.370CCc1cnn2c(NCc3ccc[n+](O)c3)cc(nc12)N4CCCC[C@H]4CCO
OpenEye OEToolkits 1.7.6CCc1cnn2c1nc(cc2NCc3ccc[n+](c3)O)N4CCCC[C@H]4CCO

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InChI

InChI 1.03InChI=1S/C21H29N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28-29H,2-4,7-8,10-11,13H2,1H3/q+1/t18-/m0/s1

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InChIKey

InChI 1.03WBUFFOKXERTKGU-SFHVURJKSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium
OpenEye OEToolkits 1.7.62-[(2S)-1-[3-ethyl-7-[(1-oxidanylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol

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