BioLiP

PDB

BioLiP

PDB CCD ID:

A1CYJ

Number of entries in BioLiP:

Chemical formula:

C22 H21 F3 N8

InChI:

InChI=1S/C22H21F3N8/c1-31-9-11-32(12-10-31)20-5-4-15(13-17(20)22(23,24)25)29-21-26-8-6-18(30-21)16-14-28-33-19(16)3-2-7-27-33/h2-8,13-14H,9-12H2,1H3,(H,26,29,30)

InChIKey:

ZOTNSCLLJKXGSD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	FC(F)(F)c1cc(ccc1N1CCN(C)CC1)Nc1nccc(n1)c1cnn2ncccc12
OpenEye OEToolkits 3.1.0.0	CN1CCN(CC1)c2ccc(cc2C(F)(F)F)Nc3nccc(n3)c4cnn5c4cccn5
CACTVS 3.385	CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4cnn5ncccc45)cc2C(F)(F)F

Name:

(4M)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-[(8R)-pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine

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).