QJ8

6-({[(3R,5S)-5-{[(6-amino-4-methylpyridin-2-yl)methoxy]methyl}pyrrolidin-3-yl]oxy}methyl)-4-methylpyridin-2-amine

Created:	2013-08-08
Last modified:	2013-10-23

Find Related PDB Entry
3 entries where QJ8 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	0
Atom Count	53
Chiral Atom Count	2
Bond Count	55
Aromatic Bond Count	12

2D diagram of QJ8

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	6-({[(3R,5S)-5-{[(6-amino-4-methylpyridin-2-yl)methoxy]methyl}pyrrolidin-3-yl]oxy}methyl)-4-methylpyridin-2-amine
Systematic Name (OpenEye OEToolkits)	6-[[(2S,4R)-4-[(6-azanyl-4-methyl-pyridin-2-yl)methoxy]pyrrolidin-2-yl]methoxymethyl]-4-methyl-pyridin-2-amine
Formula	C₁₉ H₂₇ N₅ O₂
Molecular Weight	357.45
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(cc(cc1N)C)COC2CC(NC2)COCc3nc(N)cc(c3)C
SMILES	CACTVS	3.385	Cc1cc(N)nc(COC[CH]2C[CH](CN2)OCc3cc(C)cc(N)n3)c1
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(nc(c1)N)COCC2CC(CN2)OCc3cc(cc(n3)N)C
Canonical SMILES	CACTVS	3.385	Cc1cc(N)nc(COC[C@@H]2C[C@H](CN2)OCc3cc(C)cc(N)n3)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(nc(c1)N)COC[C@@H]2C[C@H](CN2)OCc3cc(cc(n3)N)C
InChI	InChI	1.03	InChI=1S/C19H27N5O2/c1-12-3-15(23-18(20)5-12)10-25-9-14-7-17(8-22-14)26-11-16-4-13(2)6-19(21)24-16/h3-6,14,17,22H,7-11H2,1-2H3,(H2,20,23)(H2,21,24)/t14-,17+/m0/s1
InChIKey	InChI	1.03	NUKSCYDKRQJOFO-WMLDXEAASA-N

Related Resource References

Resource Name	Reference
PubChem	71741443
ChEMBL	CHEMBL3109186

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.