BioLiP

PDB

BioLiP

PDB CCD ID:

A19

Number of entries in BioLiP:

Chemical formula:

C13 H9 Br Cl N O4 S

InChI:

InChI=1S/C13H9BrClNO4S/c14-8-1-6-12(11(7-8)13(17)18)16-21(19,20)10-4-2-9(15)3-5-10/h1-7,16H,(H,17,18)

InChIKey:

JDVLYAYDIMUAAC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC(=O)c1cc(Br)ccc1N[S](=O)(=O)c2ccc(Cl)cc2
ACDLabs 10.04	Brc2cc(c(NS(=O)(=O)c1ccc(Cl)cc1)cc2)C(=O)O
OpenEye OEToolkits 1.5.0	c1cc(ccc1S(=O)(=O)Nc2ccc(cc2C(=O)O)Br)Cl

Name:

5-BROMO-2-{[(4-CHLOROPHENYL)SULFONYL]AMINO}BENZOIC ACID

ChEMBL:

CHEMBL212522

DrugBank:

DB07309

ZINC:

ZINC000000754636

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).