BioLiP

PDB

BioLiP

PDB CCD ID:

PU3

Number of entries in BioLiP:

Chemical formula:

C19 H25 N5 O3

InChI:

InChI=1S/C19H25N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h8-9,11H,5-7,10H2,1-4H3,(H2,20,21,22)

InChIKey:

TUOSCZDRWRYPRS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCCCn1c(nc2c1ncnc2N)Cc3cc(c(c(c3)OC)OC)OC
CACTVS 3.341	CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc3c(N)ncnc13
ACDLabs 10.04	n1c(c2nc(n(c2nc1)CCCC)Cc3cc(OC)c(OC)c(OC)c3)N

Name:

9-BUTYL-8-(3,4,5-TRIMETHOXYBENZYL)-9H-PURIN-6-AMINE

ChEMBL:

CHEMBL113690

DrugBank:

DB02754

ZINC:

ZINC000003832013

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).