BioLiP

PDB

BioLiP

PDB CCD ID:

ZWI

Number of entries in BioLiP:

Chemical formula:

C15 H33 N O3 S

InChI:

InChI=1S/C15H33NO3S/c1-4-5-6-7-8-9-10-11-13-16(2,3)14-12-15-20(17,18)19/h4-15H2,1-3H3

InChIKey:

WKALLSVICJPZTM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CCCCCCCCCC[N+](C)(C)CCC[S]([O-])(=O)=O
ACDLabs 12.01	[O-]S(=O)(=O)CCC[N+](C)(CCCCCCCCCC)C
OpenEye OEToolkits 1.7.6	CCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]

Name:

3-[decyl(dimethyl)ammonio]propane-1-sulfonate

ChEMBL:

CHEMBL1213508

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).