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1QK : Summary
Code
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1QK
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One-letter code
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X
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Molecule name
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3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium
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Synonyms
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DINACICLIB
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Systematic names
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Formula
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C21 H29 N6 O2
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Formal charge
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1
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Molecular weight
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397.494 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
n2c(cc(NCc1ccc[n+](O)c1)n3ncc(c23)CC)N4C(CCO)CCCC4 |
SMILES
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CACTVS |
3.370 |
CCc1cnn2c(NCc3ccc[n+](O)c3)cc(nc12)N4CCCC[CH]4CCO |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CCc1cnn2c1nc(cc2NCc3ccc[n+](c3)O)N4CCCCC4CCO |
Canonical SMILES
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CACTVS |
3.370 |
CCc1cnn2c(NCc3ccc[n+](O)c3)cc(nc12)N4CCCC[C@H]4CCO |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CCc1cnn2c1nc(cc2NCc3ccc[n+](c3)O)N4CCCC[C@H]4CCO |
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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 |
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wwPDB Information |
Atom count
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58 (29 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2013-04-26
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Last modified at
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2021-03-01
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Status
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Released
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Obsoleted
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Not Assigned
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