Chemical Components in the PDB

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0SA : Summary

Code

0SA

One-letter code

X

Molecule name

undecyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyranoside

Systematic names

ProgramVersionName
ACDLabs 12.01 undecyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyranoside
OpenEye OEToolkits 1.7.6 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,5-bis(oxidanyl)-6-undecylsulfanyl-oxan-3-yl]oxy-oxane-3,4,5-triol

Formula

C23 H44 O10 S

Formal charge

0

Molecular weight

512.654 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 S(CCCCCCCCCCC)C2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO
SMILES CACTVS 3.370 CCCCCCCCCCCS[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCSC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O
Canonical SMILES CACTVS 3.370 CCCCCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O

IUPAC InChI

InChI=1S/C23H44O10S/c1-2-3-4-5-6-7-8-9-10-11-34-23-20(30)18(28)21(15(13-25)32-23)33-22-19(29)17(27)16(26)14(12-24)31-22/h14-30H,2-13H2,1H3/t14-,15-,16-,17+,18-,19-,20-,21-,22-,23+/m1/s1

IUPAC InChI key

SQISXDUZDUDUNY-GNKAUAAYSA-N
0SA

wwPDB Information

Atom count

78 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-18

Last modified at

2012-09-21

Status

Released

Obsoleted

Not Assigned