Protein Data Bank
in Europe

Bringing Structure to Biology

pdbe.org/chem

Download Links

Related compounds

Could not find any related compound in the PDB.

3D-Views

PDB Links

Molecule : DMX

Encodings of molecule in descriptor strings

Record	Name	Program	Version	Name
1	InChI	InChI	1.03	InChI=1S/C12H19NO3S/c1-13(2,9-6-10-17(14,15)16)11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3
2	InChIKey	InChI	1.03	MEJASPJNLSQOAG-UHFFFAOYSA-N
3	SMILES	ACDLabs	10.04	[O-]S(=O)(=O)CCC[N+](C)(Cc1ccccc1)C
4	SMILES	CACTVS	3.341	C[N+](C)(CCC[S]([O-])(=O)=O)Cc1ccccc1
5	SMILES	OpenEye OEToolkits	1.5.0	C[N+](C)(CCCS(=O)(=O)[O-])Cc1ccccc1
6	Canonical SMILES	CACTVS	3.341	C[N+](C)(CCC[S]([O-])(=O)=O)Cc1ccccc1
7	Canonical SMILES	OpenEye OEToolkits	1.5.0	C[N+](C)(CCCS(=O)(=O)[O-])Cc1ccccc1