BioLiP

PDB

BioLiP

PDB CCD ID:

W98

Number of entries in BioLiP:

Chemical formula:

C9 H13 N O2 S2

InChI:

InChI=1S/C9H13NO2S2/c1-14(11,12)10(8-4-5-8)7-9-3-2-6-13-9/h2-3,6,8H,4-5,7H2,1H3

InChIKey:

NMSMYGVMMBHOAS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(C)(=O)N(Cc1cccs1)C1CC1
OpenEye OEToolkits 2.0.7	CS(=O)(=O)N(Cc1cccs1)C2CC2
CACTVS 3.385	C[S](=O)(=O)N(Cc1sccc1)C2CC2

Name:

N-cyclopropyl-N-[(thiophen-2-yl)methyl]methanesulfonamide

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).