G3I

(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranoside

Created:	2008-04-17
Last modified:	2020-05-27

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2 entries where G3I is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	86
Chiral Atom Count	18
Bond Count	89
Aromatic Bond Count	0

2D diagram of G3I

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Chemical Component Summary
Name	(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranoside
Synonyms	Cellotetraose-like isofagomine; Cellotriosyl isofagomine
Systematic Name (OpenEye OEToolkits)	(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(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-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Formula	C₂₄ H₄₃ N O₁₈
Molecular Weight	633.594
Type	SACCHARIDE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O(C2C(OC(OC1C(CO)CNCC1O)C(O)C2O)CO)C4OC(C(OC3OC(CO)C(O)C(O)C3O)C(O)C4O)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]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[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)OC4C(C(C(C(O4)CO)O)O)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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[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[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)CO
InChI	InChI	1.03	InChI=1S/C24H43NO18/c26-3-7-1-25-2-8(30)19(7)41-23-17(36)14(33)21(10(5-28)39-23)43-24-18(37)15(34)20(11(6-29)40-24)42-22-16(35)13(32)12(31)9(4-27)38-22/h7-37H,1-6H2/t7-,8-,9-,10-,11-,12-,13+,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+/m1/s1
InChIKey	InChI	1.03	WWLNURYAWFMUKB-QPKZCLDCSA-N

Related Resource References

Resource Name	Reference
PubChem	11966644

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.