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BioLiP

PDB CCD ID: FJX
Number of entries in BioLiP: 1
Chemical formula: C13 H9 Br Cl N5 O3
InChI: InChI=1S/C13H9BrClN5O3/c14-6-2-8-7(22-4-23-8)1-5(6)3-20-11-9(17-13(20)21)10(15)18-12(16)19-11/h1-2H,3-4H2,(H,17,21)(H2,16,18,19)
InChIKey: JGUUSDOBVPWHAQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(c(cc2c1OCO2)Br)Cn3c4c(c(nc(n4)N)Cl)nc3O
CACTVS 3.385Nc1nc(Cl)c2nc(O)n(Cc3cc4OCOc4cc3Br)c2n1
Name:2-azanyl-9-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-6-chloranyl-purin-8-ol
ChEMBL: CHEMBL4869481
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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