Chemical Components in the PDB

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BQY : Summary

Code

BQY

One-letter code

X

Molecule name

2-methoxyphenyl beta-D-galactopyranoside

Synonyms

o-methoxyphenyl beta-galactoside
OMPG
2-methoxyphenyl beta-D-galactoside
2-methoxyphenyl D-galactoside
2-methoxyphenyl galactoside

Systematic names

ProgramVersionName
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

Formula

C13 H18 O7

Formal charge

0

Molecular weight

286.278 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2cc(c(OC1C(O)C(O)C(C(CO)O1)O)cc2)OC
SMILES CACTVS 3.385 COc1ccccc1O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 2.0.6 COc1ccccc1OC2C(C(C(C(O2)CO)O)O)O
Canonical SMILES CACTVS 3.385 COc1ccccc1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccccc1O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O

IUPAC InChI

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

IUPAC InChI key

WBZPEZUBVIAKKS-KSSYENDESA-N
BQY

wwPDB Information

Atom count

38 (20 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

Yes

Standard parent

GAL

Defined at

2017-08-23

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned