VBZ

(1R,4R,5R,7R,8R)-2-Benzyl-5-hydroxymethyl-2-aza-bicyclo[2.2.2]octane-4,7,8-triol

Created:	2008-02-08
Last modified:	2011-06-04

Find Related PDB Entry
1 entries where VBZ 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	41
Chiral Atom Count	5
Bond Count	43
Aromatic Bond Count	6

2D diagram of VBZ

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(1R,4R,5R,7R,8R)-2-Benzyl-5-hydroxymethyl-2-aza-bicyclo[2.2.2]octane-4,7,8-triol
Systematic Name (OpenEye OEToolkits)	(1S,3S,4R,6R,7R,8R)-6-(hydroxymethyl)-3-(phenylmethyl)-3-azabicyclo[2.2.2]octane-1,7,8-triol
Formula	C₁₅ H₂₁ N O₄
Molecular Weight	279.332
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	OCC2CC3N(Cc1ccccc1)CC2(O)C(O)C3O
SMILES	CACTVS	3.341	OC[CH]1C[CH]2[CH](O)[CH](O)[C]1(O)CN2Cc3ccccc3
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CN2CC3(C(CC2C(C3O)O)CO)O
Canonical SMILES	CACTVS	3.341	OC[C@H]1C[C@@H]2[C@@H](O)[C@@H](O)[C@@]1(O)CN2Cc3ccccc3
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C[N@]2C[C@]3([C@H](C[C@@H]2[C@H]([C@H]3O)O)CO)O
InChI	InChI	1.03	InChI=1S/C15H21NO4/c17-8-11-6-12-13(18)14(19)15(11,20)9-16(12)7-10-4-2-1-3-5-10/h1-5,11-14,17-20H,6-9H2/t11-,12-,13-,14-,15-/m1/s1
InChIKey	InChI	1.03	XOLGFLJPIWWVBX-KJWHEZOQSA-N

Related Resource References

Resource Name	Reference
PubChem	10016442

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.