Chemical Components in the PDB

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WIA : Summary

Code

WIA

One-letter code

X

Molecule name

methyl 6-thio-beta-D-galactopyranoside

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 6-thio-beta-D-galactopyranoside
OpenEye OEToolkits 2.0.7 (2~{R},3~{R},4~{S},5~{R},6~{S})-2-methoxy-6-(sulfanylmethyl)oxane-3,4,5-triol

Formula

C7 H14 O5 S

Formal charge

0

Molecular weight

210.248 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(OC)C(O)C(O)C(O)C(O1)CS
SMILES CACTVS 3.385 CO[CH]1O[CH](CS)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.7 COC1C(C(C(C(O1)CS)O)O)O
Canonical SMILES CACTVS 3.385 CO[C@@H]1O[C@H](CS)[C@H](O)[C@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.7 CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CS)O)O)O

IUPAC InChI

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

IUPAC InChI key

XDEBRRDIMCXBPG-VOQCIKJUSA-N
WIA

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

2003-11-28

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned