4YA

hexyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranoside

Created:	2015-06-22
Last modified:	2015-09-23

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2 entries where 4YA is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	62
Chiral Atom Count	10
Bond Count	63
Aromatic Bond Count	0

2D diagram of 4YA

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Chemical Component Summary
Name	hexyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranoside
Systematic Name (OpenEye OEToolkits)	(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-2-hexoxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-methyl-oxane-3,4,5-triol
Formula	C₁₈ H₃₄ O₁₀
Molecular Weight	410.457
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(C(O)C(O)C(O)C(O1)C)OC2C(OCCCCCC)OC(CO)C(C2O)O
SMILES	CACTVS	3.385	CCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O[CH]2O[CH](C)[CH](O)[CH](O)[CH]2O
SMILES	OpenEye OEToolkits	1.9.2	CCCCCCOC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)C)O)O)O
Canonical SMILES	CACTVS	3.385	CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O
Canonical SMILES	OpenEye OEToolkits	1.9.2	CCCCCCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O
InChI	InChI	1.03	InChI=1S/C18H34O10/c1-3-4-5-6-7-25-18-16(14(23)12(21)10(8-19)27-18)28-17-15(24)13(22)11(20)9(2)26-17/h9-24H,3-8H2,1-2H3/t9-,10+,11+,12-,13+,14-,15-,16+,17-,18+/m0/s1
InChIKey	InChI	1.03	FTONAEAQJAJCLK-LYVNYESWSA-N

Related Resource References

Resource Name	Reference
PubChem	5287784

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.