BioLiP

PDB

BioLiP

PDB CCD ID:

PUZ

Number of entries in BioLiP:

Chemical formula:

C19 H20 F N5 O2

InChI:

InChI=1S/C19H20FN5O2/c1-4-5-6-9-25-15(22-16-17(21)23-19(20)24-18(16)25)11-12-10-13(26-2)7-8-14(12)27-3/h1,7-8,10H,5-6,9,11H2,2-3H3,(H2,21,23,24)

InChIKey:

RMOYVWKKOKERSW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COc1ccc(OC)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c1
ACDLabs 10.04	Fc1nc(c2nc(n(c2n1)CCCC#C)Cc3cc(OC)ccc3OC)N
OpenEye OEToolkits 1.5.0	COc1ccc(c(c1)Cc2nc3c(nc(nc3n2CCCC#C)F)N)OC

Name:

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

ChEMBL:

CHEMBL326082

DrugBank:

DB03137

ZINC:

ZINC000003833894

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).