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BioLiP Library

PDB CCD ID: PU7
Number of entries in BioLiP: 1
Chemical formula: C18 H23 N5 O2
InChI: InChI=1S/C18H23N5O2/c1-4-5-8-23-15(22-16-17(19)20-11-21-18(16)23)10-12-9-13(24-2)6-7-14(12)25-3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,19,20,21)
InChIKey: PPFZLLAIQRZNJE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCn1c(nc2c1ncnc2N)Cc3cc(ccc3OC)OC
ACDLabs 10.04n1c(c2nc(n(c2nc1)CCCC)Cc3cc(OC)ccc3OC)N
CACTVS 3.341CCCCn1c(Cc2cc(OC)ccc2OC)nc3c(N)ncnc13
Name:9-BUTYL-8-(2,5-DIMETHOXY-BENZYL)-9H-PURIN-6-YLAMINE
ChEMBL: CHEMBL113194
DrugBank: DB02359
ZINC: ZINC000003832018
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)(download the PDF file).
  • 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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