RCSB PDB - N5U Ligand Summary Page

N5U

1-[(2~{R})-2-(3-methylimidazol-4-yl)piperidin-1-yl]propan-1-one

Created: 2022-08-12
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count35
Chiral Atom Count1
Bond Count36
Aromatic Bond Count5
2D diagram of N5U

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Chemical Component Summary

Name1-[(2~{R})-2-(3-methylimidazol-4-yl)piperidin-1-yl]propan-1-one
Systematic Name (OpenEye OEToolkits)1-[(2~{R})-2-(3-methylimidazol-4-yl)piperidin-1-yl]propan-1-one
FormulaC12 H19 N3 O
Molecular Weight221.299
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCC(=O)N1CCCC[CH]1c2cncn2C
SMILESOpenEye OEToolkits2.0.7CCC(=O)N1CCCCC1c2cncn2C
Canonical SMILESCACTVS3.385 CCC(=O)N1CCCC[C@@H]1c2cncn2C
Canonical SMILESOpenEye OEToolkits2.0.7 CCC(=O)N1CCCC[C@@H]1c2cncn2C
InChIInChI1.06 InChI=1S/C12H19N3O/c1-3-12(16)15-7-5-4-6-10(15)11-8-13-9-14(11)2/h8-10H,3-7H2,1-2H3/t10-/m1/s1
InChIKeyInChI1.06 ZRIHLDNGAGNVRX-SNVBAGLBSA-N

Related Resource References

Resource NameReference
PubChem 165111566