BioLiP

PDB

BioLiP

PDB CCD ID:

QN4

Number of entries in BioLiP:

Chemical formula:

C13 H13 Cl N4 O4 S

InChI:

InChI=1S/C13H13ClN4O4S/c1-8-2-3-9(6-11(8)23(15,21)22)17-12(19)7-18-13(20)10(14)4-5-16-18/h2-6H,7H2,1H3,(H,17,19)(H2,15,21,22)

InChIKey:

SJCYOELGOMZSNG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1S(=O)(=O)N)NC(=O)CN2C(=O)C(=CC=N2)Cl
CACTVS 3.385	Cc1ccc(NC(=O)CN2N=CC=C(Cl)C2=O)cc1[S](N)(=O)=O
ACDLabs 12.01	C=2C=NN(CC(Nc1ccc(c(c1)S(N)(=O)=O)C)=O)C(C=2Cl)=O

Name:

2-(5-chloro-6-oxopyridazin-1(6H)-yl)-N-(4-methyl-3-sulfamoylphenyl)acetamide

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).