Chemical Components in the PDB

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D9G : Summary

Code

D9G

One-letter code

X

Molecule name

N-DODECYL-N,N-DIMETHYLGLYCINATE

Systematic names

ProgramVersionName
ACDLabs 10.04 [dodecyl(dimethyl)ammonio]acetate
OpenEye OEToolkits 1.5.0 2-(dodecyl-dimethyl-azaniumyl)ethanoate

Formula

C16 H33 N O2

Formal charge

0

Molecular weight

271.439 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-]C(=O)C[N+](CCCCCCCCCCCC)(C)C
SMILES CACTVS 3.341 CCCCCCCCCCCC[N+](C)(C)CC([O-])=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-]
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCC[N+](C)(C)CC([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-]

IUPAC InChI

InChI=1S/C16H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19/h4-15H2,1-3H3

IUPAC InChI key

DVEKCXOJTLDBFE-UHFFFAOYSA-N
D9G

wwPDB Information

Atom count

52 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-03-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned