Chemical Components in the PDB

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GSL : Summary

Code

GSL

One-letter code

X

Molecule name

(2S,3R)-3-HYDROXY-2-(TETRADECANOYLAMINO)OCTADECYL ALPHA-D-GALACTOPYRANOSIDURONIC ACID

Synonyms

(2S,3R)-N-MYRISTOYL-1-O-(ALPHA-D-GALACTURONOSYL)-2-N-OCTADECANE-3-OL

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,3R)-3-hydroxy-2-(tetradecanoylamino)octadecyl alpha-D-galactopyranosiduronic acid
OpenEye OEToolkits 1.5.0 (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R)-3-hydroxy-2-(tetradecanoylamino)octadecoxy]oxane-2-carboxylic acid

Formula

C38 H73 N O9

Formal charge

0

Molecular weight

687.988 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C1OC(OCC(NC(=O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCC)C(O)C(O)C1O
SMILES CACTVS 3.341 CCCCCCCCCCCCCCC[CH](O)[CH](CO[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O)NC(=O)CCCCCCCCCCCCC
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCC(C(COC1C(C(C(C(O1)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCCC)O
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O)NC(=O)CCCCCCCCCCCCC
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCCC)O

IUPAC InChI

InChI=1S/C38H73NO9/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(40)30(29-47-38-35(44)33(42)34(43)36(48-38)37(45)46)39-32(41)28-26-24-22-20-17-14-12-10-8-6-4-2/h30-31,33-36,38,40,42-44H,3-29H2,1-2H3,(H,39,41)(H,45,46)/t30-,31+,33-,34+,35+,36-,38-/m0/s1

IUPAC InChI key

IRPOZWRRAFKYMQ-LMIAXWKISA-N
GSL

wwPDB Information

Atom count

121 (48 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-12-30

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned