BioLiP

PDB

BioLiP

PDB CCD ID:

67A

Number of entries in BioLiP:

Chemical formula:

C20 H13 F3 N4 O2

InChI:

InChI=1S/C20H13F3N4O2/c21-20(22,23)29-16-8-4-7-15(13-16)26-12-10-18(28)19(25-26)17-9-11-24-27(17)14-5-2-1-3-6-14/h1-13H

InChIKey:

NAIXHNHQENAMNS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	c1ccc(cc1)n2c(ccn2)C3=NN(C=CC3=O)c4cccc(c4)OC(F)(F)F
CACTVS 3.385	FC(F)(F)Oc1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4ccccc4
ACDLabs 12.01	N1=C(C(=O)C=CN1c2cc(ccc2)OC(F)(F)F)c4n(c3ccccc3)ncc4

Name:

3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one

ChEMBL:

CHEMBL2180789

ZINC:

ZINC000095579643

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).