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BioLiP

PDB CCD ID: PU3
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCn1c(nc2c1ncnc2N)Cc3cc(c(c(c3)OC)OC)OC
CACTVS 3.341CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc3c(N)ncnc13
ACDLabs 10.04n1c(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, 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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