BioLiP

PDB

BioLiP

PDB CCD ID:

C15

Number of entries in BioLiP:

Chemical formula:

C17 H38 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/p+1

InChIKey:

IZWSFJTYBVKZNK-UHFFFAOYSA-O

SMILES:

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

Name:

N-DODECYL-N,N-DIMETHYL-3-AMMONIO-1-PROPANESULFONATE

DrugBank:

DB02643

ZINC:

ZINC000014880434

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).