Chemical Components in the PDB

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MG8 : Summary

Code

MG8

One-letter code

X

Molecule name

N-OCTANOYL-N-METHYLGLUCAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-deoxy-1-[methyl(octanoyl)amino]hexitol
OpenEye OEToolkits 1.5.0 N-methyl-N-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]octanamide

Formula

C15 H31 N O6

Formal charge

0

Molecular weight

321.41 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N(C)CC(O)C(O)C(O)C(O)CO)CCCCCCC
SMILES CACTVS 3.341 CCCCCCCC(=O)N(C)CC(O)C(O)C(O)C(O)CO
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCC(=O)N(C)CC(C(C(C(CO)O)O)O)O
Canonical SMILES CACTVS 3.341 CCCCCCCC(=O)N(C)CC(O)C(O)C(O)C(O)CO
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCC(=O)N(C)C[C@@H]([C@@H]([C@@H]([C@@H](CO)O)O)O)O

IUPAC InChI

InChI=1S/C15H31NO6/c1-3-4-5-6-7-8-13(20)16(2)9-11(18)14(21)15(22)12(19)10-17/h11-12,14-15,17-19,21-22H,3-10H2,1-2H3

IUPAC InChI key

SBWGZAXBCCNRTM-UHFFFAOYSA-N
MG8

wwPDB Information

Atom count

53 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-08-26

Last modified at

2020-05-27

Status

Released

Obsoleted

Not Assigned