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- ChemComp-BKK: (2~{S},3~{R},4~{S},5~{R},6~{R})-2-(3-chlorophenyl)sulfanyl-6-(hyd... -

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Basic information

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

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Chemical information

Composition
Formula: C20H17ClF3N3O4S / Number of atoms: 49 / Formula weight: 487.88 / Formal charge: 0
Others

6eog

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BKK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EOG
History
Create componentOct 10, 2017
Initial releaseAug 22, 2018
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](Sc2cccc(Cl)c2)[CH](O)[CH]([CH]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Cl)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@@H](Sc2cccc(Cl)c2)[C@H](O)[C@H]([C@H]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Cl)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O

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InChI

InChI 1.03InChI=1S/C20H17ClF3N3O4S/c21-10-2-1-3-11(6-10)32-20-19(30)17(18(29)15(8-28)31-20)27-7-14(25-26-27)9-4-12(22)16(24)13(23)5-9/h1-7,15,17-20,28-30H,8H2/t15-,17+,18+,19-,20+/m1/s1

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InChIKey

InChI 1.03MJHCQQXAUYYTBY-ZKIDJSGLSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-6eog:
Human galectin-3c in complex with a galactose derivative

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