BioLiP

PDB

BioLiP

PDB CCD ID:

PU5

Number of entries in BioLiP:

Chemical formula:

C17 H21 N5 O

InChI:

InChI=1S/C17H21N5O/c1-3-4-8-22-14(10-12-6-5-7-13(9-12)23-2)21-15-16(18)19-11-20-17(15)22/h5-7,9,11H,3-4,8,10H2,1-2H3,(H2,18,19,20)

InChIKey:

BWLWUGBHOXIUBP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCCCn1c(Cc2cccc(OC)c2)nc3c(N)ncnc13
OpenEye OEToolkits 1.5.0	CCCCn1c(nc2c1ncnc2N)Cc3cccc(c3)OC
ACDLabs 10.04	n1c(c2nc(n(c2nc1)CCCC)Cc3cccc(OC)c3)N

Name:

9-BUTYL-8-(3-METHOXYBENZYL)-9H-PURIN-6-AMINE

ChEMBL:

CHEMBL109612

DrugBank:

DB03809

ZINC:

ZINC000012503928

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).