SEQ2FUN

BioLiP

PDB CCD ID: GQ0
Number of entries in BioLiP: 1
Chemical formula: C13 H15 Cl N6 O
InChI: InChI=1S/C13H15ClN6O/c1-13(2,3)8-4-7(21-19-8)5-20-6-16-9-10(14)17-12(15)18-11(9)20/h4,6H,5H2,1-3H3,(H2,15,17,18)
InChIKey: CGJOKOZLBRUKIK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(on1)Cn2cnc3c2nc(nc3Cl)N
CACTVS 3.385CC(C)(C)c1cc(Cn2cnc3c(Cl)nc(N)nc23)on1
Name:9-[(3-tert-butyl-1,2-oxazol-5-yl)methyl]-6-chloranyl-purin-2-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).