26W

N-[(3R)-3-(4-ethylphenyl)butanoyl]-beta-D-glucopyranosylamine

Created:	2013-09-03
Last modified:	2014-07-23

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1 entries where 26W is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	6
Bond Count	53
Aromatic Bond Count	6

2D diagram of 26W

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Chemical Component Summary
Name	N-[(3R)-3-(4-ethylphenyl)butanoyl]-beta-D-glucopyranosylamine
Systematic Name (OpenEye OEToolkits)	(3R)-3-(4-ethylphenyl)-N-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]butanamide
Formula	C₁₈ H₂₇ N O₆
Molecular Weight	353.41
Type	SACCHARIDE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC1OC(C(O)C(O)C1O)CO)CC(c2ccc(cc2)CC)C
SMILES	CACTVS	3.385	CCc1ccc(cc1)[CH](C)CC(=O)N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
SMILES	OpenEye OEToolkits	1.7.6	CCc1ccc(cc1)C(C)CC(=O)NC2C(C(C(C(O2)CO)O)O)O
Canonical SMILES	CACTVS	3.385	CCc1ccc(cc1)[C@H](C)CC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCc1ccc(cc1)[C@H](C)CC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI	InChI	1.03	InChI=1S/C18H27NO6/c1-3-11-4-6-12(7-5-11)10(2)8-14(21)19-18-17(24)16(23)15(22)13(9-20)25-18/h4-7,10,13,15-18,20,22-24H,3,8-9H2,1-2H3,(H,19,21)/t10-,13-,15-,16+,17-,18-/m1/s1
InChIKey	InChI	1.03	HOHFTRIQTPLVFO-JJLIPNPMSA-N

Related Resource References

Resource Name	Reference
PubChem	76210614
ChEMBL	CHEMBL3322327

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