BioLiP

PDB

BioLiP

PDB CCD ID:

A1A4Y

Number of entries in BioLiP:

Chemical formula:

C4 H11 N O2 S

InChI:

InChI=1S/C4H11NO2S/c1-8(6,7)4-2-3-5/h2-5H2,1H3

InChIKey:

QUYFSHOLLKVPGX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	NCCCS(C)(=O)=O
CACTVS 3.385	C[S](=O)(=O)CCCN
OpenEye OEToolkits 2.0.7	CS(=O)(=O)CCCN

Name:

3-(methanesulfonyl)propan-1-amine

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).