4XK

2-[3-(tetrahydro-2H-pyran-4-yloxy)propyl]-1,2,3,4-tetrahydroisoquinolin-5-amine

Created:	2015-06-17
Last modified:	2016-06-29

Find Related PDB Entry
1 entries where 4XK 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	47
Chiral Atom Count	0
Bond Count	49
Aromatic Bond Count	6

2D diagram of 4XK

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-[3-(tetrahydro-2H-pyran-4-yloxy)propyl]-1,2,3,4-tetrahydroisoquinolin-5-amine
Systematic Name (OpenEye OEToolkits)	2-[3-(oxan-4-yloxy)propyl]-3,4-dihydro-1H-isoquinolin-5-amine
Formula	C₁₇ H₂₆ N₂ O₂
Molecular Weight	290.401
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1N(Cc2c(C1)c(N)ccc2)CCCOC3CCOCC3
SMILES	CACTVS	3.385	Nc1cccc2CN(CCCOC3CCOCC3)CCc12
SMILES	OpenEye OEToolkits	1.9.2	c1cc2c(c(c1)N)CCN(C2)CCCOC3CCOCC3
Canonical SMILES	CACTVS	3.385	Nc1cccc2CN(CCCOC3CCOCC3)CCc12
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc2c(c(c1)N)CCN(C2)CCCOC3CCOCC3
InChI	InChI	1.03	InChI=1S/C17H26N2O2/c18-17-4-1-3-14-13-19(9-5-16(14)17)8-2-10-21-15-6-11-20-12-7-15/h1,3-4,15H,2,5-13,18H2
InChIKey	InChI	1.03	LJEGYFBKFOMGEW-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	121225583

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.