BioLiP

PDB

BioLiP

PDB CCD ID:

QTJ

Number of entries in BioLiP:

Chemical formula:

C12 H9 Cl F N O3 S

InChI:

InChI=1S/C12H9ClFNO3S/c13-11-7-9(3-6-12(11)14)18-8-1-4-10(5-2-8)19(15,16)17/h1-7H,(H2,15,16,17)

InChIKey:

XBWNRHYUEDLQBP-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	NS(c1ccc(cc1)Oc2cc(c(cc2)F)Cl)(=O)=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1Oc2ccc(c(c2)Cl)F)S(=O)(=O)N
CACTVS 3.385	N[S](=O)(=O)c1ccc(Oc2ccc(F)c(Cl)c2)cc1

Name:

4-(3-chloro-4-fluorophenoxy)benzene-1-sulfonamide

ChEMBL:

CHEMBL4643768

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).