BioLiP

PDB

BioLiP

PDB CCD ID:

A1CMY

Number of entries in BioLiP:

Chemical formula:

C8 H10 Cl2 N2 O

InChI:

InChI=1S/C8H10Cl2N2O/c1-8(2,3)12-7(13)6(10)5(9)4-11-12/h4H,1-3H3

InChIKey:

ANFVZRTXGLHTNI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC(C)(C)N1C(=O)C(=C(C=N1)Cl)Cl
CACTVS 3.385	CC(C)(C)N1N=CC(=C(Cl)C1=O)Cl
ACDLabs 14.52	ClC=1C=NN(C(=O)C=1Cl)C(C)(C)C

Name:

2-tert-butyl-4,5-dichloropyridazin-3(2H)-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).