BioLiP

PDB

BioLiP

PDB CCD ID:

K1X

Number of entries in BioLiP:

Chemical formula:

C23 H14 F3 N5 O2

InChI:

InChI=1S/C23H14F3N5O2/c24-23(25,26)33-16-5-3-4-15(14-16)30-13-10-21(32)22(29-30)20-9-12-28-31(20)19-8-11-27-18-7-2-1-6-17(18)19/h1-14H

InChIKey:

IRTJQLAEPPEAQZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(ccn2)n3c(ccn3)C4=NN(C=CC4=O)c5cccc(c5)OC(F)(F)F
ACDLabs 12.01	FC(F)(F)Oc1cccc(c1)N1C=CC(=O)C(=N1)c1ccnn1c1ccnc2ccccc12
CACTVS 3.385	FC(F)(F)Oc1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4ccnc5ccccc45

Name:

3-[1-(quinolin-4-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).