Chemical Components in the PDB

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GM3 : Summary

Code

GM3

One-letter code

X

Molecule name

N-{1-[(HEXOPYRANOSYLOXY)METHYL]-2-HYDROXYNONADECYL}TETRACOSANAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{(1S,2R)-1-[(alpha-D-glucopyranosyloxy)methyl]-2-hydroxynonadecyl}tetracosanamide
OpenEye OEToolkits 1.5.0 N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-icosan-2-yl]tetracosanamide

Formula

C50 H99 N O8

Formal charge

0

Molecular weight

842.323 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCC
SMILES CACTVS 3.341 CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)CCCCCCCCCCCCCCCCC
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(CCCCCCCCCCCCCCCCC)O
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O

IUPAC InChI

InChI=1S/C50H99NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h43-45,47-50,52-53,55-57H,3-42H2,1-2H3,(H,51,54)/t43-,44+,45+,47+,48-,49+,50-/m0/s1

IUPAC InChI key

OOIZAFBOLVYGJT-HDTBOXPDSA-N
GM3

wwPDB Information

Atom count

158 (59 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-06-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned