ChemComp-BQY: 2-methoxyphenyl beta-D-galactopyranoside

Basic information

• Entry: Database: PDB chemical components / ID: BQY
• Name: Name: 2-methoxyphenyl beta-D-galactopyranoside; Synonyms: o-methoxyphenyl beta-galactoside; OMPG; 2-methoxyphenyl beta-D-galactoside; 2-methoxyphenyl D-galactoside

Chemical information

Composition

Formula: C₁₃H₁₈O₇ / Number of atoms: 38 / Formula weight: 286.278 / Formal charge: 0

Others

6arn

GAL

Type: D-saccharide / PDB classification: ATOMS / Three letter code: BQY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ARN / Parent comp.: GAL

History

Create component	Aug 23, 2017
Initial release	Feb 28, 2018
Modify synonyms	May 26, 2020
Other modification	Jul 3, 2020
Modify parent residue	Jul 17, 2020
Modify synonyms	Jul 17, 2020
Modify internal type	Jul 17, 2020
Modify linking type	Jul 17, 2020
Modify atom id	Jul 17, 2020
Modify component atom id	Jul 17, 2020
Modify leaving atom flag	Jul 17, 2020

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: c2cc(c(OC1C(O)C(O)C(C(CO)O1)O)cc2)OC
• CACTVS 3.385: COc1ccccc1O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
• OpenEye OEToolkits 2.0.6: COc1ccccc1OC2C(C(C(C(O2)CO)O)O)O

SMILES CANONICAL

• CACTVS 3.385: COc1ccccc1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O
• OpenEye OEToolkits 2.0.6: COc1ccccc1O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O

InChI

• InChI 1.03: InChI=1S/C13H18O7/c1-18-7-4-2-3-5-8(7)19-13-12(17)11(16)10(15)9(6-14)20-13/h2-5,9-17H,6H2,1H3/t9-,10+,11+,12-,13-/m1/s1

InChIKey

• InChI 1.03: WBZPEZUBVIAKKS-KSSYENDESA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 2-methoxyphenyl beta-D-galactopyranoside
• OpenEye OEToolkits 2.0.6: (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol

PDB entries

Showing all 1 items

PDB-6arn:
F9 pilus adhesin FmlH lectin domain from E. coli UTI89 co-crystallized with o-methoxyphenyl beta-galactoside (OMPG)