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- ChemComp-660: [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 660
NameName: [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5- ...Name: [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]methyl]phosphinic acid
Synonyms: UDP-glucose phosphonate

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Chemical information

Composition
Formula: C16H26N2O16P2 / Number of atoms: 62 / Formula weight: 564.329 / Formal charge: 0
Others

5eiy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 660 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EIY
History
Create componentFeb 2, 2016
Modify synonymsMar 3, 2016
Initial releaseMar 9, 2016
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / 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

CACTVS 3.385OC[CH]1O[CH](C[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.4C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(CC3C(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](C[P](O)(=O)O[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 2.0.4C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(C[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/C16H26N2O16P2/c19-3-6-10(21)13(24)12(23)8(32-6)5-35(27,28)34-36(29,30)31-4-7-11(22)14(25)15(33-7)18-2-1-9(20)17-16(18)26/h1-2,6-8,10-15,19,21-25H,3-5H2,(H,27,28)(H,29,30)(H,17,20,26)/t6-,7-,8-,10-,11-,12+,13+,14-,15-/m1/s1

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InChIKey

InChI 1.03WUPLBUVQIJIOHV-RIDHHKDKSA-N

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PDB entries

Showing all 3 items

PDB-5eiy:
Bacterial cellulose synthase bound to a substrate analogue

PDB-5l0u:
human POGLUT1 in complex with EGF(+) and UDP-phosphono-glucose

PDB-8zgg:
Human lysine O-link glycosylation complex, LH3/ColGalT1 with bound UDP-glucose

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