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- ChemComp-J5E: (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[3,4-bis(fluoranyl)phenyl]-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: J5E
NameName: (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[3,4-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol

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Chemical information

Composition
Formula: C21H21F2N3O4S / Number of atoms: 52 / Formula weight: 449.471 / Formal charge: 0
Others

6qlo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J5E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QLO
History
Create componentFeb 1, 2019
Initial releaseJul 10, 2019
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 3.385Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4ccc(F)c(F)c4)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4ccc(c(c4)F)F)O

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4ccc(F)c(F)c4)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4ccc(c(c4)F)F)O

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InChI

InChI 1.03InChI=1S/C21H21F2N3O4S/c1-11-2-5-13(6-3-11)31-21-20(29)18(19(28)17(10-27)30-21)26-9-16(24-25-26)12-4-7-14(22)15(23)8-12/h2-9,17-21,27-29H,10H2,1H3/t17-,18+,19+,20-,21+/m1/s1

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InChIKey

InChI 1.03DWZCKGAEDMIIIZ-IFLJBQAJSA-N

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PDB entries

Showing all 1 items

PDB-6qlo:
Galectin-3C in complex with substituted fluoroaryltriazole monothiogalactoside derivative 1

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