BioLiP

PDB

BioLiP

PDB CCD ID:

KBL

Number of entries in BioLiP:

Chemical formula:

C21 H15 F3 N4 O2

InChI:

InChI=1S/C21H15F3N4O2/c1-14-12-19(29)20(18-10-11-25-28(18)15-6-3-2-4-7-15)26-27(14)16-8-5-9-17(13-16)30-21(22,23)24/h2-13H,1H3

InChIKey:

BZEDFJXVWYZBIJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1=CC(=O)C(=NN1c2cccc(OC(F)(F)F)c2)c3ccnn3c4ccccc4
OpenEye OEToolkits 2.0.7	CC1=CC(=O)C(=NN1c2cccc(c2)OC(F)(F)F)c3ccnn3c4ccccc4
ACDLabs 12.01	FC(F)(F)Oc1cc(ccc1)N1N=C(C(=O)C=C1C)c1ccnn1c1ccccc1

Name:

6-methyl-3-(1-phenyl-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).