SEQ2FUN

BioLiP

PDB CCD ID: 0JS
Number of entries in BioLiP: 1
Chemical formula: C23 H30 Br N5 O2
InChI: InChI=1S/C23H30BrN5O2/c1-6-7-10-28(13-16-8-9-16)23-26-15(3)25-22-20(14(2)27-29(22)23)21-18(30-4)11-17(24)12-19(21)31-5/h11-12,16H,6-10,13H2,1-5H3
InChIKey: OJLXBYHGJDKGTD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCN(CC1CC1)c2nc(C)nc3n2nc(C)c3c4c(OC)cc(Br)cc4OC
OpenEye OEToolkits 2.0.7CCCCN(CC1CC1)c2nc(nc3n2nc(c3c4c(cc(cc4OC)Br)OC)C)C
Name:8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{N}-butyl-~{N}-(cyclopropylmethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-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).