BioLiP

PDB

BioLiP

PDB CCD ID:

PU7

Number of entries in BioLiP:

Chemical formula:

C18 H23 N5 O2

InChI:

InChI=1S/C18H23N5O2/c1-4-5-8-23-15(22-16-17(19)20-11-21-18(16)23)10-12-9-13(24-2)6-7-14(12)25-3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,19,20,21)

InChIKey:

PPFZLLAIQRZNJE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCCCn1c(nc2c1ncnc2N)Cc3cc(ccc3OC)OC
ACDLabs 10.04	n1c(c2nc(n(c2nc1)CCCC)Cc3cc(OC)ccc3OC)N
CACTVS 3.341	CCCCn1c(Cc2cc(OC)ccc2OC)nc3c(N)ncnc13

Name:

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

ChEMBL:

CHEMBL113194

DrugBank:

DB02359

ZINC:

ZINC000003832018

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).