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BioLiP

PDB CCD ID: PU5
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.341CCCCn1c(Cc2cccc(OC)c2)nc3c(N)ncnc13
OpenEye OEToolkits 1.5.0CCCCn1c(nc2c1ncnc2N)Cc3cccc(c3)OC
ACDLabs 10.04n1c(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, Peter L 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).

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