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- ChemComp-WS1: 6-(1-beta-D-Glucopyranosyloxymethyl)-N-(5'-deoxyluridine-5'-yl)pi... -

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Basic information

EntryDatabase: PDB chemical components / ID: WS1
NameName: 6-(1-beta-D-Glucopyranosyloxymethyl)-N-(5'-deoxyluridine-5'-yl)picolinamide

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Chemical information

Composition
Formula: C22H28N4O12 / Number of atoms: 66 / Formula weight: 540.477 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: WS1 / Ideal coordinates details: Corina
History
Create componentApr 29, 2013
Modify nameApr 29, 2013
Modify formulaApr 29, 2013
Modify synonymsApr 29, 2013
Modify model coordinates codeApr 29, 2013
Other modificationAug 16, 2013
Other modificationAug 29, 2013
Initial releaseSep 11, 2013
Other modificationFeb 25, 2015
External linksUniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)CNC(=O)c3nc(ccc3)COC4OC(C(O)C(O)C4O)CO
CACTVS 3.385OC[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
OpenEye OEToolkits 1.7.6c1cc(nc(c1)C(=O)NCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)COC4C(C(C(C(O4)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[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
OpenEye OEToolkits 1.7.6c1cc(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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03KPOTWZYLDCHCIG-MJELCBSSSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-deoxy-5'-[({6-[(alpha-L-talopyranosyloxy)methyl]pyridin-2-yl}carbonyl)amino]uridine
OpenEye OEToolkits 1.7.6N-[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-6-[[(2R,3R,4R,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]pyridine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4kc1:
Structure of the blood group glycosyltransferase AAglyB in complex with a pyridine inhibitor as a neutral pyrophosphate surrogate

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