BioLiP

PDB

BioLiP

PDB CCD ID:

A1CFK

Number of entries in BioLiP:

Chemical formula:

C14 H12 N2 O3 S

InChI:

InChI=1S/C14H12N2O3S/c17-20(18,19)14-15-12-8-4-5-9-13(12)16(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18,19)

InChIKey:

HGYLMBSADYHHGI-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=S(=O)(O)c1nc2ccccc2n1Cc1ccccc1
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)Cn2c3ccccc3nc2S(=O)(=O)O
CACTVS 3.385	O[S](=O)(=O)c1nc2ccccc2n1Cc3ccccc3

Name:

1-benzyl-1H-1,3-benzimidazole-2-sulfonic acid

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).