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BioLiP Library

PDB CCD ID: JYW
Number of entries in BioLiP: 1
Chemical formula: C9 H12 Br N5 O
InChI: InChI=1S/C9H12BrN5O/c10-9-14-6-7(11)12-5-13-8(6)15(9)3-1-2-4-16/h5,16H,1-4H2,(H2,11,12,13)
InChIKey: XPHFIISDJKTZOQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(c(n2)Br)CCCCO)N
CACTVS 3.385Nc1ncnc2n(CCCCO)c(Br)nc12
Name:4-(6-azanyl-8-bromanyl-purin-9-yl)butan-1-ol
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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