V37

[(1R,5S)-8-PHENETHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE

Created:	2011-01-12
Last modified:	2011-06-04

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1 entries where V37 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	2
Bond Count	53
Aromatic Bond Count	12

2D diagram of V37

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Chemical Component Summary
Name	[(1R,5S)-8-PHENETHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE
Systematic Name (OpenEye OEToolkits)	[(1R,5S)-8-phenethyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
Formula	C₂₂ H₂₅ N O₂
Molecular Weight	335.439
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.352	O=C(OC1C[CH]2CC[CH](C1)N2CCc3ccccc3)c4ccccc4
SMILES	OpenEye OEToolkits	1.6.1	c1ccc(cc1)CCN2C3CCC2CC(C3)OC(=O)c4ccccc4
Canonical SMILES	CACTVS	3.352	O=C(OC1C[C@H]2CC[C@@H](C1)N2CCc3ccccc3)c4ccccc4
Canonical SMILES	OpenEye OEToolkits	1.6.1	c1ccc(cc1)CCN2[C@@H]3CC[C@H]2CC(C3)OC(=O)c4ccccc4
InChI	InChI	1.03	InChI=1S/C22H25NO2/c24-22(18-9-5-2-6-10-18)25-21-15-19-11-12-20(16-21)23(19)14-13-17-7-3-1-4-8-17/h1-10,19-21H,11-16H2/t19-,20+,21+
InChIKey	InChI	1.03	ZVQCTZVWEBSXKK-AERCQKQUSA-N

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.