BioLiP

PDB

BioLiP

PDB CCD ID:

A1ECY

Number of entries in BioLiP:

Chemical formula:

C19 H15 Cl2 N3 O4 S

InChI:

InChI=1S/C19H15Cl2N3O4S/c1-28-19(25)12-4-2-5-14(10-12)24-29(26,27)17-6-3-9-22-18(17)23-16-8-7-13(20)11-15(16)21/h2-11,24H,1H3,(H,22,23)

InChIKey:

WKPVOSRSRJWSNO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)c1cccc(N[S](=O)(=O)c2cccnc2Nc3ccc(Cl)cc3Cl)c1
OpenEye OEToolkits 2.0.7	COC(=O)c1cccc(c1)NS(=O)(=O)c2cccnc2Nc3ccc(cc3Cl)Cl

Name:

methyl 3-[[2-[(2,4-dichlorophenyl)amino]pyridin-3-yl]sulfonylamino]benzoate

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).