Chemical Components in the PDB

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0SG : Summary

Code

0SG

One-letter code

X

Molecule name

N-{(2S,3R,4E)-1-[(3,6-di-O-sulfo-beta-D-galactopyranosyl)oxy]-3-hydroxyoctadec-4-en-2-yl}dodecanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{(2S,3R,4E)-1-[(3,6-di-O-sulfo-beta-D-galactopyranosyl)oxy]-3-hydroxyoctadec-4-en-2-yl}dodecanamide
OpenEye OEToolkits 1.7.6 [(2R,3R,4S,5S,6R)-2-[(2S,3R)-2-(dodecanoylamino)-3-oxidanyl-octadec-4-enoxy]-3,5-bis(oxidanyl)-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

Formula

C36 H69 N O14 S2

Formal charge

0

Molecular weight

804.061 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(O)OCC1OC(OCC(NC(=O)CCCCCCCCCCC)C(O)/C=C/CCCCCCCCCCCCC)C(O)C(OS(=O)(=O)O)C1O
SMILES CACTVS 3.370 CCCCCCCCCCCCCC=C[CH](O)[CH](CO[CH]1O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O)NC(=O)CCCCCCCCCCC
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)COS(=O)(=O)O)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCCCCC)O
Canonical SMILES CACTVS 3.370 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO[S](O)(=O)=O)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O)NC(=O)CCCCCCCCCCC
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCC=C[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COS(=O)(=O)O)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCCCCC)O

IUPAC InChI

InChI=1S/C36H69NO14S2/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(38)29(37-32(39)26-24-22-20-17-12-10-8-6-4-2)27-48-36-34(41)35(51-53(45,46)47)33(40)31(50-36)28-49-52(42,43)44/h23,25,29-31,33-36,38,40-41H,3-22,24,26-28H2,1-2H3,(H,37,39)(H,42,43,44)(H,45,46,47)/b25-23+/t29-,30+,31+,33-,34+,35-,36+/m0/s1

IUPAC InChI key

JBJSVLZKWGLXMO-AZNTWQPMSA-N
0SG

wwPDB Information

Atom count

122 (53 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-22

Last modified at

2012-11-09

Status

Released

Obsoleted

Not Assigned