KJF

[(2~{R})-1-oxidanylidene-4-phenyl-1-pyrrolidin-1-yl-butan-2-yl]azanium

Created:	2022-05-26
Last modified:	2022-09-21

Find Related PDB Entry
1 entries where KJF is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	1
Atom Count	38
Chiral Atom Count	1
Bond Count	39
Aromatic Bond Count	6

2D diagram of KJF

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	[(2~{R})-1-oxidanylidene-4-phenyl-1-pyrrolidin-1-yl-butan-2-yl]azanium
Systematic Name (OpenEye OEToolkits)	[(2~{R})-1-oxidanylidene-4-phenyl-1-pyrrolidin-1-yl-butan-2-yl]azanium
Formula	C₁₄ H₂₁ N₂ O
Molecular Weight	233.329
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	[NH3+][CH](CCc1ccccc1)C(=O)N2CCCC2
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)CCC(C(=O)N2CCCC2)[NH3+]
Canonical SMILES	CACTVS	3.385	[NH3+][C@H](CCc1ccccc1)C(=O)N2CCCC2
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)CC[C@H](C(=O)N2CCCC2)[NH3+]
InChI	InChI	1.06	InChI=1S/C14H20N2O/c15-13(14(17)16-10-4-5-11-16)9-8-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11,15H2/p+1/t13-/m1/s1
InChIKey	InChI	1.06	WCADMWMQCHZJOA-CYBMUJFWSA-O

Related Resource References

Resource Name	Reference
PubChem	164890223

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.