Chemical Components in the PDB

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MGL : Summary

Code

MGL

One-letter code

X

Molecule name

methyl beta-D-glucopyranoside

Synonyms

O1-METHYL-GLUCOSE
methyl beta-D-glucoside
methyl D-glucoside
methyl glucoside

Systematic names

ProgramVersionName
ACDLabs 10.04 methyl beta-D-glucopyranoside
OpenEye OEToolkits 1.5.0 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxy-oxane-3,4,5-triol

Formula

C7 H14 O6

Formal charge

0

Molecular weight

194.182 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC1C(O)C(O)C(OC1OC)CO
SMILES CACTVS 3.341 CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 COC1C(C(C(C(O1)CO)O)O)O
Canonical SMILES CACTVS 3.341 CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

IUPAC InChI

InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1

IUPAC InChI key

HOVAGTYPODGVJG-XUUWZHRGSA-N
MGL

wwPDB Information

Atom count

27 (13 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

Yes

Standard parent

BGC

Defined at

1999-07-08

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned