Chemical Components in the PDB

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1QK : Summary

Code

1QK

One-letter code

X

Molecule name

3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium

Synonyms

DINACICLIB

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium
OpenEye OEToolkits 1.7.6 2-[(2S)-1-[3-ethyl-7-[(1-oxidanylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol

Formula

C21 H29 N6 O2

Formal charge

1

Molecular weight

397.494 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c(cc(NCc1ccc[n+](O)c1)n3ncc(c23)CC)N4C(CCO)CCCC4
SMILES CACTVS 3.370 CCc1cnn2c(NCc3ccc[n+](O)c3)cc(nc12)N4CCCC[CH]4CCO
SMILES OpenEye OEToolkits 1.7.6 CCc1cnn2c1nc(cc2NCc3ccc[n+](c3)O)N4CCCCC4CCO
Canonical SMILES CACTVS 3.370 CCc1cnn2c(NCc3ccc[n+](O)c3)cc(nc12)N4CCCC[C@H]4CCO
Canonical SMILES OpenEye OEToolkits 1.7.6 CCc1cnn2c1nc(cc2NCc3ccc[n+](c3)O)N4CCCC[C@H]4CCO

IUPAC InChI

InChI=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

IUPAC InChI key

WBUFFOKXERTKGU-SFHVURJKSA-N
1QK

wwPDB Information

Atom count

58 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-26

Last modified at

2014-01-10

Status

Released

Obsoleted

Not Assigned