BioLiP

PDB

BioLiP

PDB CCD ID:

NUD

Number of entries in BioLiP:

Chemical formula:

C18 H17 N5 O3 S

InChI:

InChI=1S/C18H17N5O3S/c1-12-10-16(15(19)11-17(12)24)22-21-13-5-7-14(8-6-13)27(25,26)23-18-4-2-3-9-20-18/h2-11,24H,19H2,1H3,(H,20,23)/b22-21+

InChIKey:

DZTGIRNXWSZBIM-QURGRASLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1cc(c(cc1O)N)/N=N/c2ccc(cc2)S(=O)(=O)Nc3ccccn3
CACTVS 3.385	Cc1cc(N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3)c(N)cc1O
OpenEye OEToolkits 1.7.6	Cc1cc(c(cc1O)N)N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3
ACDLabs 12.01	O=S(=O)(Nc1ncccc1)c3ccc(/N=N/c2cc(c(O)cc2N)C)cc3

Name:

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

ChEMBL:

CHEMBL3086883

ZINC:

ZINC000097758762

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).