BioLiP

PDB

BioLiP

PDB CCD ID:

Q1M

Number of entries in BioLiP:

Chemical formula:

C14 H11 Br Cl N O6 S

InChI:

InChI=1S/C14H11BrClNO6S/c1-23-11-3-2-7(15)4-12(11)24(21,22)17-10-6-8(16)5-9(13(10)18)14(19)20/h2-6,17-18H,1H3,(H,19,20)

InChIKey:

HLGWNAJQDWZVDI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cc1S(=O)(=O)Nc2cc(cc(c2O)C(=O)O)Cl)Br
CACTVS 3.385	COc1ccc(Br)cc1[S](=O)(=O)Nc2cc(Cl)cc(C(O)=O)c2O
ACDLabs 12.01	c1c(cc(C(=O)O)c(c1NS(c2c(OC)ccc(c2)Br)(=O)=O)O)Cl

Name:

3-{[(5-bromo-2-methoxyphenyl)sulfonyl]amino}-5-chloro-2-hydroxybenzoic acid

ChEMBL:

CHEMBL4515727

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).