BioLiP

PDB

BioLiP

PDB CCD ID:

K0E

Number of entries in BioLiP:

Chemical formula:

C23 H19 F3 N8 O

InChI:

InChI=1S/C23H19F3N8O/c24-13-2-1-3-14(10-13)34-12-28-20-21(31-23(32-22(20)34)33-6-8-35-9-7-33)27-11-17-29-16-5-4-15(25)18(26)19(16)30-17/h1-5,10,12H,6-9,11H2,(H,29,30)(H,27,31,32)

InChIKey:

CEBMEQPREMCWOL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1cccc(c1)n2cnc3c(NCc4[nH]c5c(F)c(F)ccc5n4)nc(nc23)N6CCOCC6
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)F)n2cnc3c2nc(nc3NCc4[nH]c5c(n4)ccc(c5F)F)N6CCOCC6

Name:

~{N}-[[6,7-bis(fluoranyl)-1~{H}-benzimidazol-2-yl]methyl]-9-(3-fluorophenyl)-2-morpholin-4-yl-purin-6-amine

ChEMBL:

CHEMBL4211454

ZINC:

ZINC000202060564

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).