SEQ2FUN

BioLiP

PDB CCD ID: 5MF
Number of entries in BioLiP: 4
Chemical formula: C17 H24 N8
InChI: InChI=1S/C17H24N8/c1-4-13-11-18-12(2)25-16(13)19-14(21-25)7-8-15-20-17(22-23(15)3)24-9-5-6-10-24/h11H,4-10H2,1-3H3
InChIKey: GCXBODMFGFPZET-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CCc1cnc(n2c1nc(n2)CCc3nc(nn3C)N4CCCC4)C
CACTVS 3.385CCc1cnc(C)n2nc(CCc3nc(nn3C)N4CCCC4)nc12
Name:8-ethyl-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine
ChEMBL: CHEMBL3934495
ZINC: ZINC000210695425
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).