BioLiP

PDB

BioLiP

PDB CCD ID:

A1AG5

Number of entries in BioLiP:

Chemical formula:

C16 H10 Cl2 N2 O4 S

InChI:

InChI=1S/C16H10Cl2N2O4S/c17-12-5-3-9(8-13(12)18)25(23,24)20-14-6-4-11(16(21)22)10-2-1-7-19-15(10)14/h1-8,20H,(H,21,22)

InChIKey:

FOXJHCVTBQEFGO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc(N[S](=O)(=O)c2ccc(Cl)c(Cl)c2)c3ncccc13
ACDLabs 12.01	Clc1ccc(cc1Cl)S(=O)(=O)Nc1ccc(c2cccnc12)C(=O)O
OpenEye OEToolkits 2.0.7	c1cc2c(ccc(c2nc1)NS(=O)(=O)c3ccc(c(c3)Cl)Cl)C(=O)O

Name:

8-(3,4-dichlorobenzene-1-sulfonamido)quinoline-5-carboxylic 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).