SEQ2FUN

BioLiP

PDB CCD ID: D6X
Number of entries in BioLiP: 1
Chemical formula: C18 H18 N6
InChI: InChI=1S/C18H18N6/c1-12-11-13(2)24-18(20-12)22-17(23-24)9-10-19-16-8-7-14-5-3-4-6-15(14)21-16/h3-8,11H,9-10H2,1-2H3,(H,19,21)
InChIKey: GAAIMHFFJZPUGG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(C)n2nc(CCNc3ccc4ccccc4n3)nc2n1
OpenEye OEToolkits 2.0.7Cc1cc(n2c(n1)nc(n2)CCNc3ccc4ccccc4n3)C
Name:N-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]quinolin-2-amine
ChEMBL: CHEMBL4446268
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).