Chemical Components in the PDB

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MA2 : Summary

Code

MA2

One-letter code

X

Molecule name

4-S-methyl-4-thio-alpha-D-glucopyranose

Synonyms

4-S-methyl-4-thio-alpha-D-glucose
4-S-methyl-4-thio-D-glucose
4-S-methyl-4-thio-glucose

Systematic names

ProgramVersionName
ACDLabs 10.04 4-S-methyl-4-thio-alpha-D-glucopyranose
OpenEye OEToolkits 1.5.0 (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methylsulfanyl-oxane-2,3,4-triol

Formula

C7 H14 O5 S

Formal charge

0

Molecular weight

210.248 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC1C(SC)C(OC(O)C1O)CO
SMILES CACTVS 3.341 CS[CH]1[CH](CO)O[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 CSC1C(OC(C(C1O)O)O)CO
Canonical SMILES CACTVS 3.341 CS[C@@H]1[C@@H](CO)O[C@H](O)[C@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 CS[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O)CO

IUPAC InChI

InChI=1S/C7H14O5S/c1-13-6-3(2-8)12-7(11)5(10)4(6)9/h3-11H,2H2,1H3/t3-,4-,5-,6-,7+/m1/s1

IUPAC InChI key

UYUQSQYXZFSOEM-GKHCUFPYSA-N
MA2

wwPDB Information

Atom count

27 (13 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide, alpha linking

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned