BioLiP

PDB

BioLiP

PDB CCD ID:

A1ENE

Number of entries in BioLiP:

Chemical formula:

C5 H4 Cl2 N2 O

InChI:

InChI=1S/C5H4Cl2N2O/c1-9-5(10)4(7)3(6)2-8-9/h2H,1H3

InChIKey:

ACKBTCUMGAHRIE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1N=CC(=C(Cl)C1=O)Cl
OpenEye OEToolkits 2.0.7	CN1C(=O)C(=C(C=N1)Cl)Cl

Name:

4,5-bis(chloranyl)-2-methyl-pyridazin-3-one

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).