BioLiP

PDB

BioLiP

PDB CCD ID:

KF9

Number of entries in BioLiP:

Chemical formula:

C21 H11 F2 N5 O3

InChI:

InChI=1S/C21H11F2N5O3/c22-21(23)30-18-6-2-5-16(20(18)31-21)27-10-8-17(29)19(26-27)15-7-9-25-28(15)14-4-1-3-13(11-14)12-24/h1-11H

InChIKey:

KRTQYDGONIWUTF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC1(F)Oc2cccc(N3C=CC(=O)C(=N3)c4ccnn4c5cccc(c5)C#N)c2O1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)n2c(ccn2)C3=NN(C=CC3=O)c4cccc5c4OC(O5)(F)F)C#N
ACDLabs 12.01	N#Cc1cc(ccc1)n1nccc1C1=NN(C=CC1=O)c1cccc2OC(F)(F)Oc12

Name:

3-{5-[1-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-4-oxo-1,4-dihydropyridazin-3-yl]-1H-pyrazol-1-yl}benzonitrile

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).