BioLiP

PDB

BioLiP

PDB CCD ID:

8DI

Number of entries in BioLiP:

Chemical formula:

C17 H16 F N3 O2 S

InChI:

InChI=1S/C17H16FN3O2S/c18-13-6-1-2-7-16(13)24(22,23)21-12-8-9-14-15(10-12)20-17(19-14)11-4-3-5-11/h1-2,6-11,21H,3-5H2,(H,19,20)

InChIKey:

RNCGESUAFOAOBJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)F)S(=O)(=O)Nc2ccc3c(c2)nc([nH]3)C4CCC4
CACTVS 3.385	Fc1ccccc1[S](=O)(=O)Nc2ccc3[nH]c(nc3c2)C4CCC4

Name:

N-(2-cyclobutyl-1H-1,3-benzodiazol-5-yl)-2-fluorobenzene-1-sulfonamide;
N-(2-cyclobutyl-1H-benzimidazol-5-yl)-2-fluoranyl-benzenesulfonamide

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).