BioLiP

PDB

BioLiP

PDB CCD ID:

1JF

Number of entries in BioLiP:

Chemical formula:

C13 H7 Cl4 N O4 S

InChI:

InChI=1S/C13H7Cl4NO4S/c14-6-1-2-7(13(19)20)11(3-6)18-23(21,22)12-5-9(16)8(15)4-10(12)17/h1-5,18H,(H,19,20)

InChIKey:

DBDDOCJSWVIZAN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(c(cc1Cl)NS(=O)(=O)c2cc(c(cc2Cl)Cl)Cl)C(=O)O
ACDLabs 12.01	Clc1cc(c(Cl)cc1Cl)S(=O)(=O)Nc2cc(Cl)ccc2C(=O)O
CACTVS 3.370	OC(=O)c1ccc(Cl)cc1N[S](=O)(=O)c2cc(Cl)c(Cl)cc2Cl

Name:

4-chloro-2-{[(2,4,5-trichlorophenyl)sulfonyl]amino}benzoic acid

ChEMBL:

CHEMBL2376567

ZINC:

ZINC000095920676

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).