BioLiP

PDB

BioLiP

PDB CCD ID:

SBY

Number of entries in BioLiP:

Chemical formula:

C17 H37 N O3 S

InChI:

InChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3

InChIKey:

IZWSFJTYBVKZNK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CCCCCCCCCCCC[N+](C)(C)CCC[S]([O-])(=O)=O
ACDLabs 10.04	[O-]S(=O)(=O)CCC[N+](C)(CCCCCCCCCCCC)C
OpenEye OEToolkits 1.6.1	CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]

Name:

3-[DODECYL(DIMETHYL)AMMONIO]PROPANE-1-SULFONATE

ChEMBL:

CHEMBL1235854

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).