BioLiP

PDB

BioLiP

PDB CCD ID:

JLR

Number of entries in BioLiP:

Chemical formula:

C24 H15 F3 N4 O2

InChI:

InChI=1S/C24H15F3N4O2/c25-24(26,27)33-18-8-4-7-17(15-18)30-14-12-22(32)23(29-30)21-11-13-28-31(21)20-10-3-6-16-5-1-2-9-19(16)20/h1-15H

InChIKey:

NIQZPERINOHQPA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC(F)(F)Oc1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4cccc5ccccc45
ACDLabs 12.01	FC(F)(F)Oc1cccc(c1)N1C=CC(=O)C(=N1)c1ccnn1c1cccc2ccccc12
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cccc2n3c(ccn3)C4=NN(C=CC4=O)c5cccc(c5)OC(F)(F)F

Name:

3-[1-(naphthalen-1-yl)-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).