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- ChemComp-H5H: (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphen... -

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Basic information

EntryDatabase: PDB chemical components / ID: H5H
NameName: (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,5,6-tetrakis(fluoranyl)-4-(methylamino)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol

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Chemical information

Composition
Formula: C22H22F4N4O4S / Number of atoms: 57 / Formula weight: 514.493 / Formal charge: 0
Others

6i78

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H5H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6I78
History
Create componentNov 16, 2018
Initial releaseJan 23, 2019
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 3.385CNc1c(F)c(F)c(c(F)c1F)c2cn(nn2)[CH]3[CH](O)[CH](CO)O[CH](Sc4ccc(C)cc4)[CH]3O
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4c(c(c(c(c4F)F)NC)F)F)O

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SMILES CANONICAL

CACTVS 3.385CNc1c(F)c(F)c(c(F)c1F)c2cn(nn2)[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](Sc4ccc(C)cc4)[C@@H]3O
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4c(c(c(c(c4F)F)NC)F)F)O

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InChI

InChI 1.03InChI=1S/C22H22F4N4O4S/c1-9-3-5-10(6-4-9)35-22-21(33)19(20(32)12(8-31)34-22)30-7-11(28-29-30)13-14(23)16(25)18(27-2)17(26)15(13)24/h3-7,12,19-22,27,31-33H,8H2,1-2H3/t12-,19+,20+,21-,22+/m1/s1

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InChIKey

InChI 1.03IVLMVDLBOITPES-ZQQHFERWSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,5,6-tetrakis(fluoranyl)-4-(methylamino)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol

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PDB entries

Showing all 1 items

PDB-6i78:
Galectin-3C in complex with substituted polyfluoroaryl monothiogalactoside derivative 5

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