BioLiP

PDB

BioLiP

PDB CCD ID:

KFO

Number of entries in BioLiP:

Chemical formula:

C20 H12 F4 N4 O2

InChI:

InChI=1S/C20H12F4N4O2/c21-13-3-1-5-15(11-13)28-17(7-9-25-28)19-18(29)8-10-27(26-19)14-4-2-6-16(12-14)30-20(22,23)24/h1-12H

InChIKey:

NKVOVXCTBXCROL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)F)n2c(ccn2)C3=NN(C=CC3=O)c4cccc(c4)OC(F)(F)F
ACDLabs 12.01	FC(F)(F)Oc1cccc(c1)N1C=CC(=O)C(=N1)c1ccnn1c1cc(F)ccc1
CACTVS 3.385	Fc1cccc(c1)n2nccc2C3=NN(C=CC3=O)c4cccc(OC(F)(F)F)c4

Name:

3-[1-(3-fluorophenyl)-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).