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- ChemComp-IEC: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[1-(4-methoxyphenyl)ethen... -

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Basic information

EntryDatabase: PDB chemical components / ID: IEC
NameName: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[1-(4-methoxyphenyl)ethenyl]phenyl]sulfanyl-oxane-3,4,5-triol
Synonyms: Biaryl-thiogalactoside

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Chemical information

Composition
Formula: C21H24O6S / Number of atoms: 52 / Formula weight: 404.477 / Formal charge: 0
Others

7z62

Type: non-polymer / PDB classification: HETAIN / Three letter code: IEC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Z62
History
Create componentMar 11, 2022
Modify synonymsMar 27, 2022
Modify descriptorAug 22, 2022
Initial releaseJan 18, 2023
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 3.385COc1ccc(cc1)C(=C)c2ccc(S[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)cc2
OpenEye OEToolkits 2.0.7COc1ccc(cc1)C(=C)c2ccc(cc2)SC3C(C(C(C(O3)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)C(=C)c2ccc(S[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2
OpenEye OEToolkits 2.0.7COc1ccc(cc1)C(=C)c2ccc(cc2)S[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O

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InChI

InChI 1.06InChI=1S/C21H24O6S/c1-12(13-3-7-15(26-2)8-4-13)14-5-9-16(10-6-14)28-21-20(25)19(24)18(23)17(11-22)27-21/h3-10,17-25H,1,11H2,2H3/t17-,18+,19+,20-,21+/m1/s1

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InChIKey

InChI 1.06FXBHOHBIBVREQU-IFLJBQAJSA-N

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PDB entries

Showing all 1 items

PDB-7z62:
Structure of the LecA lectin from Pseudomonas aeruginosa in complex with a biaryl-thiogalactoside

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