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- ChemComp-GS9: naphthalen-2-yl 1-thio-beta-D-galactopyranoside -

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Basic information

EntryDatabase: PDB chemical components / ID: GS9
NameName: naphthalen-2-yl 1-thio-beta-D-galactopyranoside
Synonyms: naphthalen-2-yl 1-thio-beta-D-galactoside; naphthalen-2-yl 1-thio-D-galactoside; naphthalen-2-yl 1-thio-galactoside

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Chemical information

Composition
Formula: C16H18O5S / Number of atoms: 40 / Formula weight: 322.376 / Formal charge: 0
Others

4a6s

Type: D-saccharide / PDB classification: ATOMS / Three letter code: GS9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4A6S
History
Create componentNov 8, 2011
Modify atom idDec 1, 2011
Initial releaseOct 12, 2012
Modify descriptorSep 5, 2014
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
Modify leaving atom flagJul 17, 2020
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

ACDLabs 12.01S(c1ccc2c(c1)cccc2)C3OC(C(O)C(O)C3O)CO
CACTVS 3.385OC[CH]1O[CH](Sc2ccc3ccccc3c2)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.9.2c1ccc2cc(ccc2c1)SC3C(C(C(C(O3)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@@H](Sc2ccc3ccccc3c2)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.9.2c1ccc2cc(ccc2c1)S[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C16H18O5S/c17-8-12-13(18)14(19)15(20)16(21-12)22-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-20H,8H2/t12-,13+,14+,15-,16+/m1/s1

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InChIKey

InChI 1.03UTPJJZURVZIAID-CWVYHPPDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01naphthalen-2-yl 1-thio-beta-D-galactopyranoside
OpenEye OEToolkits 1.9.2(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-naphthalen-2-ylsulfanyl-oxane-3,4,5-triol

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PDB entries

Showing all 1 items

PDB-4a6s:
Structure of the PAIL lectin from Pseudomonas aeruginosa in complex with 2-Naphtyl-1-thio-beta-D-galactopyranoside

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