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BioLiP

PDB CCD ID: JXN
Number of entries in BioLiP: 1
Chemical formula: C7 H8 Br N5
InChI: InChI=1S/C7H8BrN5/c1-2-13-6-4(12-7(13)8)5(9)10-3-11-6/h3H,2H2,1H3,(H2,9,10,11)
InChIKey: GACDSQLJMZANKT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCn1c(Br)nc2c(N)ncnc12
OpenEye OEToolkits 2.0.7CCn1c2c(c(ncn2)N)nc1Br
Name:8-bromanyl-9-ethyl-purin-6-amine
ChEMBL: CHEMBL468633
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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