RL4

(5R,6S)-5-(4-{2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol

Created:	2020-02-13
Last modified:	2020-03-18

Find Related PDB Entry
2 entries where RL4 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	65
Chiral Atom Count	3
Bond Count	69
Aromatic Bond Count	18

2D diagram of RL4

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(5R,6S)-5-(4-{2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
Systematic Name (OpenEye OEToolkits)	(5~{R},6~{S})-5-[4-[2-[(2~{R})-2-methylpyrrolidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
Formula	C₂₉ H₃₃ N O₂
Molecular Weight	427.578
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC1CCCN1CCOc2ccc(cc2)C4c3ccc(O)cc3CCC4c5ccccc5
SMILES	CACTVS	3.385	C[CH]1CCCN1CCOc2ccc(cc2)[CH]3[CH](CCc4cc(O)ccc34)c5ccccc5
SMILES	OpenEye OEToolkits	2.0.7	CC1CCCN1CCOc2ccc(cc2)C3c4ccc(cc4CCC3c5ccccc5)O
Canonical SMILES	CACTVS	3.385	C[C@@H]1CCCN1CCOc2ccc(cc2)[C@H]3[C@H](CCc4cc(O)ccc34)c5ccccc5
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@H]1CCCN1CCOc2ccc(cc2)[C@@H]3c4ccc(cc4CC[C@@H]3c5ccccc5)O
InChI	InChI	1.03	InChI=1S/C29H33NO2/c1-21-6-5-17-30(21)18-19-32-26-13-9-23(10-14-26)29-27(22-7-3-2-4-8-22)15-11-24-20-25(31)12-16-28(24)29/h2-4,7-10,12-14,16,20-21,27,29,31H,5-6,11,15,17-19H2,1H3/t21-,27-,29+/m1/s1
InChIKey	InChI	1.03	MMWIJVMRMZLIPV-NRZUKODWSA-N

Related Resource References

Resource Name	Reference
PubChem	145997919

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.