BioLiP

PDB

BioLiP

PDB CCD ID:

Y3Q

Number of entries in BioLiP:

Chemical formula:

C15 H17 Cl N2 O2

InChI:

InChI=1S/C15H17ClN2O2/c1-9(2)12-7-13(16)10(3)6-14(12)20-8-11-4-5-15(19)18-17-11/h4-7,9H,8H2,1-3H3,(H,18,19)

InChIKey:

AZYUESWVZZCXHD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(c(cc1Cl)C(C)C)OCC2=NNC(=O)C=C2
CACTVS 3.385	CC(C)c1cc(Cl)c(C)cc1OCC2=NNC(=O)C=C2
ACDLabs 12.01	CC(C)c1cc(Cl)c(C)cc1OCC=1C=CC(=O)NN=1

Name:

6-{[4-chloro-5-methyl-2-(propan-2-yl)phenoxy]methyl}pyridazin-3(2H)-one

ChEMBL:

CHEMBL5992613

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).