BioLiP

PDB

BioLiP

PDB CCD ID:

89J

Number of entries in BioLiP:

Chemical formula:

C12 H13 N3 O

InChI:

InChI=1S/C12H13N3O/c1-13-10-8-11(16)15(2)14-12(10)9-6-4-3-5-7-9/h3-8,13H,1-2H3

InChIKey:

ZRCCUVSDZQJQEX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1ccccc1C=2C(=CC(N(C)N=2)=O)NC
CACTVS 3.385	CNC1=CC(=O)N(C)N=C1c2ccccc2
OpenEye OEToolkits 2.0.6	CNC1=CC(=O)N(N=C1c2ccccc2)C

Name:

2-methyl-5-(methylamino)-6-phenylpyridazin-3(2H)-one

ChEMBL:

CHEMBL4068525

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).