BioLiP

PDB

BioLiP

PDB CCD ID:

A1AW1

Number of entries in BioLiP:

Chemical formula:

C7 H5 Cl F3 N O2 S

InChI:

InChI=1S/C7H5ClF3NO2S/c8-5-3-4(7(9,10)11)1-2-6(5)15(12,13)14/h1-3H,(H2,12,13,14)

InChIKey:

ZKBZHFCXIXOBTJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[S](=O)(=O)c1ccc(cc1Cl)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cc(c(cc1C(F)(F)F)Cl)S(=O)(=O)N
ACDLabs 12.01	O=S(N)(=O)c1ccc(cc1Cl)C(F)(F)F

Name:

2-chloro-4-(trifluoromethyl)benzene-1-sulfonamide

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).