BioLiP

PDB

BioLiP

PDB CCD ID:

DMX

Number of entries in BioLiP:

Chemical formula:

C12 H19 N O3 S

InChI:

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

InChIKey:

MEJASPJNLSQOAG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C[N+](C)(CCCS(=O)(=O)[O-])Cc1ccccc1
ACDLabs 10.04	[O-]S(=O)(=O)CCC[N+](C)(Cc1ccccc1)C
CACTVS 3.341	C[N+](C)(CCC[S]([O-])(=O)=O)Cc1ccccc1

Name:

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

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).