BioLiP

PDB

BioLiP

PDB CCD ID:

NQO

Number of entries in BioLiP:

Chemical formula:

C13 H12 Cl N3 O

InChI:

InChI=1S/C13H12ClN3O/c1-9-5-6-15-17-13(9)16-12(18)8-10-3-2-4-11(14)7-10/h2-7H,8H2,1H3,(H,16,17,18)

InChIKey:

ZNGNXXLXHHJCCJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccnnc1NC(=O)Cc2cccc(Cl)c2
OpenEye OEToolkits 2.0.7	Cc1ccnnc1NC(=O)Cc2cccc(c2)Cl
ACDLabs 12.01	Cc1ccnnc1NC(=O)Cc1cccc(Cl)c1

Name:

2-(3-chlorophenyl)-N-(4-methylpyridazin-3-yl)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).