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- ChemComp-UD6: [[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(... -

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Basic information

EntryDatabase: PDB chemical components / ID: UD6
NameName: [[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]
Synonyms: UDP-2-ketoGlc

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Chemical information

Composition
Formula: C18H28N2O17P2 / Number of atoms: 67 / Formula weight: 606.366 / Formal charge: 0
Others

3ruh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UD6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RUH
History
Create componentMay 11, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Nikkaji / 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)COP(=O)(OP(=O)(OC3OC(C(O)C(O)C3CC(=O)C)CO)O)O
CACTVS 3.370CC(=O)C[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O
OpenEye OEToolkits 1.7.2CC(=O)CC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O

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SMILES CANONICAL

CACTVS 3.370CC(=O)C[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O
OpenEye OEToolkits 1.7.2CC(=O)C[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O

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InChI

InChI 1.03InChI=1S/C18H28N2O17P2/c1-7(22)4-8-12(24)13(25)9(5-21)35-17(8)36-39(31,32)37-38(29,30)33-6-10-14(26)15(27)16(34-10)20-3-2-11(23)19-18(20)28/h2-3,8-10,12-17,21,24-27H,4-6H2,1H3,(H,29,30)(H,31,32)(H,19,23,28)/t8-,9-,10-,12-,13+,14-,15-,16-,17-/m1/s1

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InChIKey

InChI 1.03ODPRJDNNGDXFOQ-YIUJVFLPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)tetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
OpenEye OEToolkits 1.7.2[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3-(2-oxidanylidenepropyl)oxan-2-yl] hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-3ruh:
Alternative analogs as viable substrates of UDP-hexose 4-epimerases

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