BioLiP

PDB

BioLiP

PDB CCD ID:

V0D

Number of entries in BioLiP:

Chemical formula:

C20 H23 F N4

InChI:

InChI=1S/C20H23FN4/c1-2-17-13-19(24-11-5-3-4-6-12-24)25-20(23-17)18(14-22-25)15-7-9-16(21)10-8-15/h7-10,13-14H,2-6,11-12H2,1H3

InChIKey:

BQIPJVLJUIILIA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCc1cc(n2c(n1)c(cn2)c3ccc(cc3)F)N4CCCCCC4
CACTVS 3.385	CCc1cc(N2CCCCCC2)n3ncc(c4ccc(F)cc4)c3n1
ACDLabs 12.01	C1N(CCCCC1)c4n2c(c(cn2)c3ccc(cc3)F)nc(c4)CC

Name:

7-(azepan-1-yl)-5-ethyl-3-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine

ChEMBL:

CHEMBL5086213

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).