BioLiP

PDB

BioLiP

PDB CCD ID:

NSB

Number of entries in BioLiP:

Chemical formula:

C6 H16 N O3 S

InChI:

InChI=1S/C6H15NO3S/c1-7(2,3)5-4-6-11(8,9)10/h4-6H2,1-3H3/p+1

InChIKey:

WFJHXXPYPMNRPK-UHFFFAOYSA-O

SMILES:

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

Name:

N,N,N-TRIMETHYL-3-SULFOPROPAN-1-AMINIUM

ZINC:

ZINC000001674777

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).