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- ChemComp-Y6W: [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-di... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y6W
NameName: [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl hydrogen (S)-{3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]propyl}phosphonate

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Chemical information

Composition
Formula: C18H29N2O13P / Number of atoms: 63 / Formula weight: 512.402 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: Y6W / Ideal coordinates details: Corina
History
Create componentFeb 4, 2016
Initial releaseMar 9, 2016
External linksUniChem / ChemSpider / 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 12.01C1(OC(C(C(C1O)O)O)CO)CCCP(OCC3C(C(C(N2C(=O)NC(C=C2)=O)O3)O)O)(O)=O
CACTVS 3.385OC[CH]1O[CH](CCC[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(CCCC3C(C(C(C(O3)CO)O)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@H](CCC[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.7.6C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(CCC[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C18H29N2O13P/c21-6-9-13(24)15(26)12(23)8(32-9)2-1-5-34(29,30)31-7-10-14(25)16(27)17(33-10)20-4-3-11(22)19-18(20)28/h3-4,8-10,12-17,21,23-27H,1-2,5-7H2,(H,29,30)(H,19,22,28)/t8-,9-,10-,12+,13+,14-,15-,16-,17-/m1/s1

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InChIKey

InChI 1.03PDUJCKZVDKZKPQ-RUIRHDHUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl hydrogen (S)-{3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]propyl}phosphonate (non-preferred name)
OpenEye OEToolkits 1.7.6[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[3-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]propyl]phosphinic acid

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PDB-5fv9:
Crystal structure of GalNAc-T2 in complex with compound 16d

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