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VBZ : Summary

Code

VBZ

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R,4S,5R,6R,8R)-2-benzyl-8-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-4,5,6-triol
OpenEye OEToolkits 1.5.0 (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

Formal charge

0

Molecular weight

279.332 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

XOLGFLJPIWWVBX-KJWHEZOQSA-N
VBZ

wwPDB Information

Atom count

41 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-02-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned