GBE

3-{4-[2-(beta-D-glucopyranosyloxy)ethyl]piperazin-1-yl}propane-1-sulfonic acid

Created:	2011-10-20
Last modified:	2011-10-20

Find Related PDB Entry
1 entries where GBE 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	57
Chiral Atom Count	5
Bond Count	58
Aromatic Bond Count	0

2D diagram of GBE

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	3-{4-[2-(beta-D-glucopyranosyloxy)ethyl]piperazin-1-yl}propane-1-sulfonic acid
Systematic Name (OpenEye OEToolkits)	3-[4-[2-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethyl]piperazin-1-yl]propane-1-sulfonic acid
Formula	C₁₅ H₃₀ N₂ O₉ S
Molecular Weight	414.472
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(O)CCCN2CCN(CCOC1OC(C(O)C(O)C1O)CO)CC2
SMILES	CACTVS	3.370	OC[CH]1O[CH](OCCN2CCN(CCC[S](O)(=O)=O)CC2)[CH](O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	1.7.2	C1CN(CCN1CCCS(=O)(=O)O)CCOC2C(C(C(C(O2)CO)O)O)O
Canonical SMILES	CACTVS	3.370	OC[C@H]1O[C@@H](OCCN2CCN(CCC[S](O)(=O)=O)CC2)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES	OpenEye OEToolkits	1.7.2	C1CN(CCN1CCCS(=O)(=O)O)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI	InChI	1.03	InChI=1S/C15H30N2O9S/c18-10-11-12(19)13(20)14(21)15(26-11)25-8-7-17-5-3-16(4-6-17)2-1-9-27(22,23)24/h11-15,18-21H,1-10H2,(H,22,23,24)/t11-,12-,13+,14-,15-/m1/s1
InChIKey	InChI	1.03	DAJNLGJHGLHERP-UXXRCYHCSA-N

Related Resource References

Resource Name	Reference
PubChem	57339427

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.