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BioLiP Library

PDB CCD ID: 6PB
Number of entries in BioLiP: 1
Chemical formula: C11 H8 Br N5
InChI: InChI=1S/C11H8BrN5/c12-7-3-1-2-6(4-7)8-9-10(15-5-14-9)17-11(13)16-8/h1-5H,(H3,13,14,15,16,17)
InChIKey: OBKRZWFDMHKSFJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(cc(c1)Br)c2c3c(nc[nH]3)nc(n2)N
ACDLabs 12.01Brc3cccc(c1nc(nc2ncnc12)N)c3
CACTVS 3.370Nc1nc2nc[nH]c2c(n1)c3cccc(Br)c3
Name:6-(3-bromophenyl)-7H-purin-2-amine
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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