BioLiP

PDB

BioLiP

PDB CCD ID:

51E

Number of entries in BioLiP:

Chemical formula:

C16 H8 Cl F N4

InChI:

InChI=1S/C16H8ClFN4/c17-12-4-10(7-19)3-11(5-12)15-6-16(22-9-21-15)14-2-1-13(18)8-20-14/h1-6,8-9H

InChIKey:

FQAXDSVNYVVQSE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1c(cc(cc1Cl)C#N)c2ncnc(c2)c3ccc(cn3)F
OpenEye OEToolkits 1.9.2	c1cc(ncc1F)c2cc(ncn2)c3cc(cc(c3)Cl)C#N
CACTVS 3.385	Fc1ccc(nc1)c2cc(ncn2)c3cc(Cl)cc(c3)C#N

Name:

3-chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile

ChEMBL:

CHEMBL3603923

ZINC:

ZINC000220897715

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).