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- ChemComp-U0X: (2~{S},3~{S},4~{R},5~{S},6~{R})-2-(fluoranylmethyl)-6-[(2~{R},3~{... -

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Basic information

EntryDatabase: PDB chemical components / ID: U0X
NameName: (2~{S},3~{S},4~{R},5~{S},6~{R})-2-(fluoranylmethyl)-6-[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-(fluoranylmethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxane-3,4,5-triol

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Chemical information

Composition
Formula: C12H20F2O9 / Number of atoms: 43 / Formula weight: 346.279 / Formal charge: 0
Others

8jab

Type: non-polymer / PDB classification: HETAIN / Three letter code: U0X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8JAB
History
Create componentMay 11, 2023
Initial releaseSep 27, 2023
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

CACTVS 3.385O[CH]1[CH](O)[CH](CF)O[CH](O[CH]2O[CH](CF)[CH](O)[CH](O)[CH]2O)[CH]1O
OpenEye OEToolkits 2.0.7C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CF)O)O)O)O)O)O)F

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SMILES CANONICAL

CACTVS 3.385O[C@@H]1[C@H](O)[C@@H](CF)O[C@H](O[C@H]2O[C@H](CF)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
OpenEye OEToolkits 2.0.7C([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CF)O)O)O)O)O)O)F

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InChI

InChI 1.06InChI=1S/C12H20F2O9/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-12,15-20H,1-2H2/t3-,4-,5-,6-,7-,8+,9+,10-,11-,12-/m1/s1

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InChIKey

InChI 1.06CZAGHLGJQHEHTN-YDHPHUQESA-N

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PDB entries

Showing all 1 items

PDB-8jab:
Crystal structure of Mycobacterium tuberculosis LpqY in complex with trehalose analogue YB-06

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