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- ChemComp-Q9Q: 4-((1-(2-(2-(2-(2-hydroxyethoxy)ethoxy)ethoxy)ethyl)-1H-1,2,3-tri... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q9Q
NameName: 4-((1-(2-(2-(2-(2-hydroxyethoxy)ethoxy)ethoxy)ethyl)-1H-1,2,3-triazol-4-yl)methoxy)benzyl-a-L-thiofucoside
Synonyms: (2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[4-[[1-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methoxy]p

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Chemical information

Composition
Formula: C24H37N3O9S / Number of atoms: 74 / Formula weight: 543.63 / Formal charge: 0
Others

6z6c

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q9Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z6C
History
Create componentMay 28, 2020
Modify synonymsJun 5, 2020
Initial releaseApr 7, 2021
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 3.385C[CH]1O[CH](SCc2ccc(OCc3cn(CCOCCOCCOCCO)nn3)cc2)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7CC1C(C(C(C(O1)SCc2ccc(cc2)OCc3cn(nn3)CCOCCOCCOCCO)O)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1O[C@@H](SCc2ccc(OCc3cn(CCOCCOCCOCCO)nn3)cc2)[C@@H](O)[C@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)SCc2ccc(cc2)OCc3cn(nn3)CCOCCOCCOCCO)O)O)O

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InChI

InChI 1.03InChI=1S/C24H37N3O9S/c1-17-21(29)22(30)23(31)24(36-17)37-16-18-2-4-20(5-3-18)35-15-19-14-27(26-25-19)6-8-32-10-12-34-13-11-33-9-7-28/h2-5,14,17,21-24,28-31H,6-13,15-16H2,1H3/t17-,21+,22+,23-,24-/m0/s1

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InChIKey

InChI 1.03YKPIHJOKBVPCNG-BQEPTVRSSA-N

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PDB entries

Showing all 1 items

PDB-6z6c:
Crystal structurel of FleA lectin in complex with a monovalent inhibitor

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