R3V

(5R,6S)-5-(4-{2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol

Created:	2020-01-29
Last modified:	2020-02-05

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2 entries where R3V is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	65
Chiral Atom Count	3
Bond Count	69
Aromatic Bond Count	18

2D diagram of R3V

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Chemical Component Summary
Name	(5R,6S)-5-(4-{2-[(3S)-3-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-[(3~{S})-3-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	C1C(C)CCN1CCOc2ccc(cc2)C4c3ccc(O)cc3CCC4c5ccccc5
SMILES	CACTVS	3.385	C[CH]1CCN(CCOc2ccc(cc2)[CH]3[CH](CCc4cc(O)ccc34)c5ccccc5)C1
SMILES	OpenEye OEToolkits	2.0.7	CC1CCN(C1)CCOc2ccc(cc2)C3c4ccc(cc4CCC3c5ccccc5)O
Canonical SMILES	CACTVS	3.385	C[C@H]1CCN(CCOc2ccc(cc2)[C@H]3[C@H](CCc4cc(O)ccc34)c5ccccc5)C1
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@H]1CCN(C1)CCOc2ccc(cc2)[C@@H]3c4ccc(cc4CC[C@@H]3c5ccccc5)O
InChI	InChI	1.03	InChI=1S/C29H33NO2/c1-21-15-16-30(20-21)17-18-32-26-11-7-23(8-12-26)29-27(22-5-3-2-4-6-22)13-9-24-19-25(31)10-14-28(24)29/h2-8,10-12,14,19,21,27,29,31H,9,13,15-18,20H2,1H3/t21-,27+,29-/m0/s1
InChIKey	InChI	1.03	JAVIIUAYGNOEAR-PEXXQYNDSA-N

Related Resource References

Resource Name	Reference
PubChem	145865316

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.