BioLiP

PDB

BioLiP

PDB CCD ID:

9V4

Number of entries in BioLiP:

Chemical formula:

C11 H10 F3 N5 O3 S

InChI:

InChI=1S/C11H10F3N5O3S/c1-19-10(16-17-18-19)15-9(20)7-4-3-6(11(12,13)14)5-8(7)23(2,21)22/h3-5H,1-2H3,(H,15,16,18,20)

InChIKey:

XOZLZZGMRLKTTP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1c(nnn1)NC(=O)c2ccc(cc2S(=O)(=O)C)C(F)(F)F
CACTVS 3.385	Cn1nnnc1NC(=O)c2ccc(cc2[S](C)(=O)=O)C(F)(F)F

Name:

2-methylsulfonyl-N-(1-methyl-1,2,3,4-tetrazol-5-yl)-4-(trifluoromethyl)benzamide

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).