BioLiP

PDB

BioLiP

PDB CCD ID:

K79

Number of entries in BioLiP:

Chemical formula:

C20 H11 F5 N4 O2

InChI:

InChI=1S/C20H11F5N4O2/c21-12-4-5-16(15(22)10-12)29-17(6-8-26-29)19-18(30)7-9-28(27-19)13-2-1-3-14(11-13)31-20(23,24)25/h1-11H

InChIKey:

CNHLFTIEEHORNI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)OC(F)(F)F)N2C=CC(=O)C(=N2)c3ccnn3c4ccc(cc4F)F
CACTVS 3.385	Fc1ccc(n2nccc2C3=NN(C=CC3=O)c4cccc(OC(F)(F)F)c4)c(F)c1
ACDLabs 12.01	FC(F)(F)Oc1cccc(c1)N1C=CC(=O)C(=N1)c1ccnn1c1ccc(F)cc1F

Name:

3-[1-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-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).