Chemical Components in the PDB

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MSX : Summary

Code

MSX

One-letter code

X

Molecule name

methyl 1,6-dithio-alpha-D-mannopyranoside

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 1,6-dithio-alpha-D-mannopyranoside
OpenEye OEToolkits 1.7.6 (2R,3S,4S,5S,6S)-2-methylsulfanyl-6-(sulfanylmethyl)oxane-3,4,5-triol

Formula

C7 H14 O4 S2

Formal charge

0

Molecular weight

226.314 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC1C(O)C(O)C(OC1SC)CS
SMILES CACTVS 3.385 CS[CH]1O[CH](CS)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.6 CSC1C(C(C(C(O1)CS)O)O)O
Canonical SMILES CACTVS 3.385 CS[C@H]1O[C@H](CS)[C@@H](O)[C@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.6 CS[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CS)O)O)O

IUPAC InChI

InChI=1S/C7H14O4S2/c1-13-7-6(10)5(9)4(8)3(2-12)11-7/h3-10,12H,2H2,1H3/t3-,4-,5+,6+,7-/m1/s1

IUPAC InChI key

VSIIBZKFQKUEEH-ULQPCXBYSA-N
MSX

wwPDB Information

Atom count

27 (13 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-27

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned