BioLiP

PDB

BioLiP

PDB CCD ID:

A1AG4

Number of entries in BioLiP:

Chemical formula:

C13 H8 Cl2 F N O4 S

InChI:

InChI=1S/C13H8Cl2FNO4S/c14-10-4-2-8(6-11(10)15)22(20,21)17-7-1-3-9(13(18)19)12(16)5-7/h1-6,17H,(H,18,19)

InChIKey:

MZRQIERHJHPZRP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1NS(=O)(=O)c2ccc(c(c2)Cl)Cl)F)C(=O)O
CACTVS 3.385	OC(=O)c1ccc(N[S](=O)(=O)c2ccc(Cl)c(Cl)c2)cc1F
ACDLabs 12.01	Clc1ccc(cc1Cl)S(=O)(=O)Nc1ccc(C(=O)O)c(F)c1

Name:

4-(3,4-dichlorobenzene-1-sulfonamido)-2-fluorobenzoic 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).