SEQ2FUN

BioLiP

PDB CCD ID: QB8
Number of entries in BioLiP: 2
Chemical formula: C20 H17 N7 O
InChI: InChI=1S/C20H17N7O/c1-12(28)23-16-3-2-13-6-7-26(17(13)8-16)18-9-19(24-15-4-5-15)27-20(25-18)14(10-21)11-22-27/h2-3,6-9,11,15,24H,4-5H2,1H3,(H,23,28)
InChIKey: DVDLZLUKYIFIOR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)Nc1ccc2ccn(c2c1)c3cc(n4c(n3)c(cn4)C#N)NC5CC5
CACTVS 3.385CC(=O)Nc1ccc2ccn(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1
Name:~{N}-[1-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]ethanamide
ChEMBL: CHEMBL2062563
ZINC: ZINC000084653914
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).