SEQ2FUN

BioLiP

PDB CCD ID: PU4
Number of entries in BioLiP: 1
Chemical formula: C17 H21 N5 O
InChI: InChI=1S/C17H21N5O/c1-3-4-9-22-14(10-12-5-7-13(23-2)8-6-12)21-15-16(18)19-11-20-17(15)22/h5-8,11H,3-4,9-10H2,1-2H3,(H2,18,19,20)
InChIKey: NVYATAJRTRFKSW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCn1c(Cc2ccc(OC)cc2)nc3c(N)ncnc13
ACDLabs 10.04n1c(c2nc(n(c2nc1)CCCC)Cc3ccc(OC)cc3)N
OpenEye OEToolkits 1.5.0CCCCn1c(nc2c1ncnc2N)Cc3ccc(cc3)OC
Name:9-BUTYL-8-(4-METHOXYBENZYL)-9H-PURIN-6-AMINE
ChEMBL: CHEMBL112834
DrugBank: DB03899
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).