BioLiP

PDB

BioLiP

PDB CCD ID:

PU9

Number of entries in BioLiP:

Chemical formula:

C20 H22 Cl N5 O3

InChI:

InChI=1S/C20H22ClN5O3/c1-5-6-7-8-26-14(25-16-19(22)23-11-24-20(16)26)10-12-9-13(27-2)17(28-3)18(29-4)15(12)21/h1,9,11H,6-8,10H2,2-4H3,(H2,22,23,24)

InChIKey:

WUJFGZAAFADPSF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	COc1cc(c(c(c1OC)OC)Cl)Cc2nc3c(ncnc3n2CCCC#C)N
CACTVS 3.341	COc1cc(Cc2nc3c(N)ncnc3n2CCCC#C)c(Cl)c(OC)c1OC
ACDLabs 10.04	Clc1c(OC)c(OC)c(OC)cc1Cc3nc2c(ncnc2n3CCCC#C)N

Name:

8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE

ChEMBL:

CHEMBL326523

DrugBank:

DB04505

ZINC:

ZINC000005853200

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).