BioLiP

PDB

BioLiP

PDB CCD ID:

X13

Number of entries in BioLiP:

Chemical formula:

C17 H38 N O2 S2

InChI:

InChI=1S/C17H38NO2S2/c1-18(2,3)16-14-12-10-8-6-5-7-9-11-13-15-17-21-22(4,19)20/h5-17H2,1-4H3/q+1

InChIKey:

HCQJSWUFRMNETG-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=S(=O)(SCCCCCCCCCCCCC[N+](C)(C)C)C
OpenEye OEToolkits 1.6.1	C[N+](C)(C)CCCCCCCCCCCCCSS(=O)(=O)C
CACTVS 3.352	C[N+](C)(C)CCCCCCCCCCCCCS[S](C)(=O)=O

Name:

N,N,N-trimethyl-13-[(methylsulfonyl)sulfanyl]tridecan-1-aminium

ZINC:

ZINC000039001821

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).