SEQ2FUN

BioLiP

PDB CCD ID: JXE
Number of entries in BioLiP: 1
Chemical formula: C9 H11 Br2 N5
InChI: InChI=1S/C9H11Br2N5/c10-3-1-2-4-16-8-6(15-9(16)11)7(12)13-5-14-8/h5H,1-4H2,(H2,12,13,14)
InChIKey: VZDKFJGKRZGJKU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(c(n2)Br)CCCCBr)N
CACTVS 3.385Nc1ncnc2n(CCCCBr)c(Br)nc12
Name:8-bromanyl-9-(4-bromanylbutyl)purin-6-amine
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • 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).