WS2

6-(1-beta-D-Galactopyranosyloxymethyl)-N-(5'-deoxyluridine-5'-yl)picolinamide

Created:	2013-08-16
Last modified:	2015-02-25

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1 entries where WS2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	66
Chiral Atom Count	9
Bond Count	69
Aromatic Bond Count	6

2D diagram of WS2

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Chemical Component Summary
Name	6-(1-beta-D-Galactopyranosyloxymethyl)-N-(5'-deoxyluridine-5'-yl)picolinamide
Systematic Name (OpenEye OEToolkits)	N-[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-6-[[(2R,3S,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]pyridine-2-carboxamide
Formula	C₂₂ H₂₈ N₄ O₁₂
Molecular Weight	540.477
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)CNC(=O)c3nc(ccc3)COC4OC(C(O)C(O)C4O)CO
SMILES	CACTVS	3.385	OC[CH]1O[CH](OCc2cccc(n2)C(=O)NC[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(=O)NC4=O)[CH](O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	1.7.6	c1cc(nc(c1)C(=O)NCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)COC4C(C(C(C(O4)CO)O)O)O
Canonical SMILES	CACTVS	3.385	OC[C@H]1O[C@@H](OCc2cccc(n2)C(=O)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)[C@@H](O)[C@@H](O)[C@H]1O
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(nc(c1)C(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO[C@H]4[C@H]([C@H]([C@H]([C@H](O4)CO)O)O)O
InChI	InChI	1.03	InChI=1S/C22H28N4O12/c27-7-12-15(30)16(31)18(33)21(38-12)36-8-9-2-1-3-10(24-9)19(34)23-6-11-14(29)17(32)20(37-11)26-5-4-13(28)25-22(26)35/h1-5,11-12,14-18,20-21,27,29-33H,6-8H2,(H,23,34)(H,25,28,35)/t11-,12-,14-,15+,16+,17-,18+,20-,21-/m1/s1
InChIKey	InChI	1.03	KPOTWZYLDCHCIG-GBMKPDNQSA-N

Related Resource References

Resource Name	Reference
PubChem	137350142

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.