BioLiP

PDB

BioLiP

PDB CCD ID:

KH2

Number of entries in BioLiP:

Chemical formula:

C9 H19 N O3 S

InChI:

InChI=1S/C9H19NO3S/c1-10(6-3-2-4-7-10)8-5-9-14(11,12)13/h2-9H2,1H3

InChIKey:

DQNQWAVIDNVATL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	[O-]S(=O)(=O)CCC[N+]1(CCCCC1)C
OpenEye OEToolkits 1.7.6	C[N+]1(CCCCC1)CCCS(=O)(=O)[O-]
CACTVS 3.370	C[N+]1(CCCCC1)CCC[S]([O-])(=O)=O

Name:

3-(1-methylpiperidinium-1-yl)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).