BioLiP

PDB

BioLiP

PDB CCD ID:

A1AUY

Number of entries in BioLiP:

Chemical formula:

C16 H15 F2 N5

InChI:

InChI=1S/C16H15F2N5/c17-16(18)5-2-11(3-6-16)12-10-21-23-9-4-13(22-15(12)23)14-19-7-1-8-20-14/h1,4,7-11H,2-3,5-6H2

InChIKey:

JUZDGDKKUQHOGA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cnc(nc1)c2ccn3c(n2)c(cn3)C4CCC(CC4)(F)F
ACDLabs 12.01	FC1(F)CCC(CC1)c1cnn2ccc(nc12)c1ncccn1
CACTVS 3.385	FC1(F)CCC(CC1)c2cnn3ccc(nc23)c4ncccn4

Name:

(8S)-3-(4,4-difluorocyclohexyl)-5-(pyrimidin-2-yl)pyrazolo[1,5-a]pyrimidine

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).