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- ChemComp-MG8: N-OCTANOYL-N-METHYLGLUCAMINE -

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Basic information

EntryDatabase: PDB chemical components / ID: MG8
NameName: N-octanoyl-N-methylglucamine / Synonyms: MEGA 8; N-(D-GLUCITYL)-N-METHYLOCTANAMIDE

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Chemical information

Composition
Formula: C15H31NO6 / Number of atoms: 53 / Formula weight: 321.41 / Formal charge: 0
Others

1q61

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MG8 / Model coordinates PDB-ID: 1Q61
History
Create componentAug 26, 2003
Modify descriptorJun 4, 2011
Modify synonymsMay 27, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(N(C)CC(O)C(O)C(O)C(O)CO)CCCCCCC
CACTVS 3.341CCCCCCCC(=O)N(C)CC(O)C(O)C(O)C(O)CO
OpenEye OEToolkits 1.5.0CCCCCCCC(=O)N(C)CC(C(C(C(CO)O)O)O)O

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SMILES CANONICAL

CACTVS 3.341CCCCCCCC(=O)N(C)CC(O)C(O)C(O)C(O)CO
OpenEye OEToolkits 1.5.0CCCCCCCC(=O)N(C)C[C@@H]([C@@H]([C@@H]([C@@H](CO)O)O)O)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03SBWGZAXBCCNRTM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-deoxy-1-[methyl(octanoyl)amino]hexitol
OpenEye OEToolkits 1.5.0N-methyl-N-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]octanamide

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PDB entries

Showing all 5 items

PDB-1q61:
PKA triple mutant model of PKB

PDB-1q8u:
The Catalytic Subunit of cAMP-dependent Protein Kinase in Complex with Rho-kinase Inhibitor H-1152P

PDB-1smh:
Protein kinase A variant complex with completely ordered N-terminal helix

PDB-1sve:
Crystal Structure of Protein Kinase A in Complex with Azepane Derivative 1

PDB-4c34:
PKA-S6K1 Chimera with Staurosporine bound

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