BioLiP

PDB

BioLiP

PDB CCD ID:

Q0H

Number of entries in BioLiP:

Chemical formula:

C15 H10 F2 N6

InChI:

InChI=1S/C15H10F2N6/c16-12-2-1-9(3-13(12)17)6-23-7-10(5-22-23)14-11(4-18)15(19)21-8-20-14/h1-3,5,7-8H,6H2,(H2,19,20,21)

InChIKey:

XIBXZPKIDAMNCF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1Cn2cc(cn2)c3c(c(ncn3)N)C#N)F)F
CACTVS 3.385	Nc1ncnc(c2cnn(Cc3ccc(F)c(F)c3)c2)c1C#N

Name:

4-azanyl-6-[1-[[3,4-bis(fluoranyl)phenyl]methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile

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).