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BioLiP

PDB CCD ID: 43S
Number of entries in BioLiP: 1
Chemical formula: C13 H8 Br N5 O
InChI: InChI=1S/C13H8BrN5O/c14-7-3-6-1-2-20-11(6)8(4-7)9-10-12(17-5-16-10)19-13(15)18-9/h1-5H,(H3,15,16,17,18,19)
InChIKey: BEMKXMYIKPJVHA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1coc2c1cc(cc2c3c4c([nH]cn4)nc(n3)N)Br
ACDLabs 12.01Brc2cc1c(occ1)c(c2)c4nc(nc3c4ncn3)N
CACTVS 3.385Nc1nc2[nH]cnc2c(n1)c3cc(Br)cc4ccoc34
Name:6-(5-bromo-1-benzofuran-7-yl)-9H-purin-2-amine
ZINC: ZINC000221806290
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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