BioLiP

PDB

BioLiP

PDB CCD ID:

PU2

Number of entries in BioLiP:

Chemical formula:

C14 H14 F N5 O2

InChI:

InChI=1S/C14H14FN5O2/c1-21-8-3-4-9(22-2)7(5-8)6-10-17-11-12(16)19-14(15)20-13(11)18-10/h3-5H,6H2,1-2H3,(H3,16,17,18,19,20)

InChIKey:

MWHAHELTVGJGFJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COc1ccc(OC)c(Cc2[nH]c3c(N)nc(F)nc3n2)c1
OpenEye OEToolkits 1.5.0	COc1ccc(c(c1)Cc2[nH]c3c(nc(nc3n2)F)N)OC
ACDLabs 10.04	Fc2nc1nc(nc1c(n2)N)Cc3cc(OC)ccc3OC

Name:

8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9H-PURIN-6-YLAMINE

ChEMBL:

CHEMBL324951

DrugBank:

DB03093

ZINC:

ZINC000003833893

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).