SEQ2FUN

BioLiP

PDB CCD ID: JYT
Number of entries in BioLiP: 1
Chemical formula: C8 H10 Br N5 O
InChI: InChI=1S/C8H10BrN5O/c9-8-13-5-6(10)11-4-12-7(5)14(8)2-1-3-15/h4,15H,1-3H2,(H2,10,11,12)
InChIKey: MUZYIFHIQGFDMZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(c(n2)Br)CCCO)N
CACTVS 3.385Nc1ncnc2n(CCCO)c(Br)nc12
Name:3-(6-azanyl-8-bromanyl-purin-9-yl)propan-1-ol
ChEMBL: CHEMBL475455
ZINC: ZINC000040914316

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).