G2I

(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl 4-O-beta-D-glucopyranosyl-beta-D-glucopyranoside

Created:	2008-04-24
Last modified:	2020-05-27

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3 entries where G2I is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	65
Chiral Atom Count	13
Bond Count	67
Aromatic Bond Count	0

2D diagram of G2I

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Chemical Component Summary
Name	(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl 4-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
Synonyms	Cellotriose-like isofagomine; Cellobiosyl isofagomine
Systematic Name (OpenEye OEToolkits)	(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Formula	C₁₈ H₃₃ N O₁₃
Molecular Weight	471.454
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O(C1C(O)CNCC1CO)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO
SMILES	CACTVS	3.341	OC[CH]1CNC[CH](O)[CH]1O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH](O)[CH]2O
SMILES	OpenEye OEToolkits	1.5.0	C1C(C(C(CN1)O)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)CO
Canonical SMILES	CACTVS	3.341	OC[C@H]1CNC[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C1[C@@H]([C@H]([C@@H](CN1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)CO
InChI	InChI	1.03	InChI=1S/C18H33NO13/c20-3-6-1-19-2-7(23)15(6)31-18-14(28)12(26)16(9(5-22)30-18)32-17-13(27)11(25)10(24)8(4-21)29-17/h6-28H,1-5H2/t6-,7-,8-,9-,10-,11+,12-,13-,14-,15-,16-,17+,18+/m1/s1
InChIKey	InChI	1.03	ZIMIYDWQNDRGNF-IONZOCAKSA-N

Related Resource References

Resource Name	Reference
PubChem	10939634

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.