BioLiP

PDB

BioLiP

PDB CCD ID:

51D

Number of entries in BioLiP:

Chemical formula:

C14 H7 Cl F N5

InChI:

InChI=1S/C14H7ClFN5/c15-11-5-9(7-17)4-10(14(11)16)12-6-13(19-8-18-12)21-3-1-2-20-21/h1-6,8H

InChIKey:

UPDNOLJVPHHECL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cnn(c1)c2cc(ncn2)c3cc(cc(c3F)Cl)C#N
CACTVS 3.385	Fc1c(Cl)cc(cc1c2cc(ncn2)n3cccn3)C#N
ACDLabs 12.01	c1(c(cc(cc1Cl)C#N)c2ncnc(c2)n3cccn3)F

Name:

3-chloro-4-fluoro-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]benzonitrile

ChEMBL:

CHEMBL3603915

ZINC:

ZINC000219247130

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).