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- ChemComp-JU0: (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(5-bromanylpyridin-3-yl)sulfany... -

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Basic information

EntryDatabase: PDB chemical components / ID: JU0
NameName: (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(5-bromanylpyridin-3-yl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
Synonyms: 5-Bromopyridin-3-yl 3-deoxy-3-[4-(3,4,5-trifluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-alpha-D-galactopyranoside

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Chemical information

Composition
Formula: C19H16BrF3N4O4S / Number of atoms: 48 / Formula weight: 533.319 / Formal charge: 0
Others

7zqx

Type: non-polymer / PDB classification: HETAIN / Three letter code: JU0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZQX
History
Create componentMay 9, 2022
Modify synonymsMay 10, 2022
Modify descriptorAug 22, 2022
Initial releaseNov 2, 2022
External linksUniChem / ChemSpider / PubChem / 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](Sc2cncc(Br)c2)[CH](O)[CH]([CH]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4
OpenEye OEToolkits 2.0.7c1c(cc(c(c1F)F)F)c2cn(nn2)C3C(C(OC(C3O)Sc4cc(cnc4)Br)CO)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@H](Sc2cncc(Br)c2)[C@H](O)[C@H]([C@H]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4
OpenEye OEToolkits 2.0.7c1c(cc(c(c1F)F)F)c2cn(nn2)[C@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)Sc4cc(cnc4)Br)CO)O

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InChI

InChI 1.06InChI=1S/C19H16BrF3N4O4S/c20-9-3-10(5-24-4-9)32-19-18(30)16(17(29)14(7-28)31-19)27-6-13(25-26-27)8-1-11(21)15(23)12(22)2-8/h1-6,14,16-19,28-30H,7H2/t14-,16+,17+,18-,19-/m1/s1

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InChIKey

InChI 1.06FNCLKJPMEFPXOR-QFACEVIFSA-N

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PDB entries

Showing all 1 items

PDB-7zqx:
Human galectin-3c in complex with a galactose derivative

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