BioLiP

PDB

BioLiP

PDB CCD ID:

H7M

Number of entries in BioLiP:

Chemical formula:

C15 H13 Cl N4 O3 S2

InChI:

InChI=1S/C15H13ClN4O3S2/c1-20-9-17-18-15(20)24-12-7-3-2-6-11(12)19-25(22,23)13-8-4-5-10(16)14(13)21/h2-9,19,21H,1H3

InChIKey:

DNTLDOPFKLUBET-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cn1cnnc1Sc2ccccc2NS(=O)(=O)c3cccc(c3O)Cl
ACDLabs 12.01	c2cc(c(NS(c1c(c(ccc1)Cl)O)(=O)=O)cc2)Sc3n(C)cnn3
CACTVS 3.385	Cn1cnnc1Sc2ccccc2N[S](=O)(=O)c3cccc(Cl)c3O

Name:

3-chloro-2-hydroxy-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]phenyl}benzene-1-sulfonamide

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).