BioLiP

PDB

BioLiP

PDB CCD ID:

T6J

Number of entries in BioLiP:

Chemical formula:

C9 H10 N2 O2 S

InChI:

InChI=1S/C9H10N2O2S/c1-14(12,13)6-9-10-7-4-2-3-5-8(7)11-9/h2-5H,6H2,1H3,(H,10,11)

InChIKey:

WCWTYTQSZZWNEW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CS(=O)(=O)Cc1[nH]c2ccccc2n1
CACTVS 3.385	C[S](=O)(=O)Cc1[nH]c2ccccc2n1
ACDLabs 12.01	n1c(nc2ccccc12)CS(C)(=O)=O

Name:

2-[(methylsulfonyl)methyl]-1H-benzimidazole

ZINC:

ZINC000003888556

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).