BioLiP

PDB

BioLiP

PDB CCD ID:

NUE

Number of entries in BioLiP:

Chemical formula:

C19 H19 N5 O3 S

InChI:

InChI=1S/C19H19N5O3S/c1-12-11-16(18(20)13(2)19(12)25)23-22-14-6-8-15(9-7-14)28(26,27)24-17-5-3-4-10-21-17/h3-11,25H,20H2,1-2H3,(H,21,24)/b23-22+

InChIKey:

PJXWUXARDBIOKJ-GHVJWSGMSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(Nc1ncccc1)c3ccc(/N=N/c2cc(c(O)c(c2N)C)C)cc3
OpenEye OEToolkits 1.7.6	Cc1cc(c(c(c1O)C)N)N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3
OpenEye OEToolkits 1.7.6	Cc1cc(c(c(c1O)C)N)/N=N/c2ccc(cc2)S(=O)(=O)Nc3ccccn3
CACTVS 3.385	Cc1cc(N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3)c(N)c(C)c1O

Name:

4-[(E)-(2-amino-4-hydroxy-3,5-dimethylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide

ChEMBL:

CHEMBL3086884

ZINC:

ZINC000098209246

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).