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BioLiP Library

PDB CCD ID: PU2
Number of entries in BioLiP: 1
Chemical formula: C14 H14 F N5 O2
InChI: InChI=1S/C14H14FN5O2/c1-21-8-3-4-9(22-2)7(5-8)6-10-17-11-12(16)19-14(15)20-13(11)18-10/h3-5H,6H2,1-2H3,(H3,16,17,18,19,20)
InChIKey: MWHAHELTVGJGFJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1ccc(OC)c(Cc2[nH]c3c(N)nc(F)nc3n2)c1
OpenEye OEToolkits 1.5.0COc1ccc(c(c1)Cc2[nH]c3c(nc(nc3n2)F)N)OC
ACDLabs 10.04Fc2nc1nc(nc1c(n2)N)Cc3cc(OC)ccc3OC
Name:8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9H-PURIN-6-YLAMINE
ChEMBL: CHEMBL324951
DrugBank: DB03093
ZINC: ZINC000003833893
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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