BioLiP

PDB

BioLiP

PDB CCD ID:

VWS

Number of entries in BioLiP:

Chemical formula:

C16 H12 Cl N O5 S

InChI:

InChI=1S/C16H12ClNO5S/c1-9-15(16(19)20)13-8-11(4-7-14(13)23-9)18-24(21,22)12-5-2-10(17)3-6-12/h2-8,18H,1H3,(H,19,20)

InChIKey:

UZVVWRBCUSWUON-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1c(c2cc(ccc2o1)NS(=O)(=O)c3ccc(cc3)Cl)C(=O)O
CACTVS 3.370	Cc1oc2ccc(N[S](=O)(=O)c3ccc(Cl)cc3)cc2c1C(O)=O
ACDLabs 12.01	Clc1ccc(cc1)S(=O)(=O)Nc3cc2c(oc(c2C(=O)O)C)cc3

Name:

5-{[(4-chlorophenyl)sulfonyl]amino}-2-methyl-1-benzofuran-3-carboxylic acid

ZINC:

ZINC000004660894

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).