BioLiP

PDB

BioLiP

PDB CCD ID:

PV5

Number of entries in BioLiP:

Chemical formula:

C21 H16 F N7 O

InChI:

InChI=1S/C21H16FN7O/c1-12-14(3-2-5-24-12)17-10-26-21(29-11-27-28-20(17)29)25-9-16-15-4-6-30-19(15)13(8-23)7-18(16)22/h2-3,5,7,10-11H,4,6,9H2,1H3,(H,25,26)

InChIKey:

HTLKMVIYVDETDN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ncccc1c2cnc(NCc3c(F)cc(C#N)c4OCCc34)n5cnnc25
OpenEye OEToolkits 2.0.7	Cc1c(cccn1)c2cnc(n3c2nnc3)NCc4c(cc(c5c4CCO5)C#N)F

Name:

5-fluoranyl-4-[[[8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile

ChEMBL:

CHEMBL4748924

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).