SEQ2FUN

BioLiP

PDB CCD ID: ZRU
Number of entries in BioLiP: 3
Chemical formula: C17 H19 N7 O2
InChI: InChI=1S/C17H19N7O2/c1-18-14-8-13(22-12-4-3-7-19-17(12)26-2)23-15-11(9-20-24(14)15)16(25)21-10-5-6-10/h3-4,7-10,18H,5-6H2,1-2H3,(H,21,25)(H,22,23)
InChIKey: HANGACPWNQHVPZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNc1cc(Nc2cccnc2OC)nc3n1ncc3C(=O)NC4CC4
ACDLabs 12.01COc1ncccc1Nc1cc(NC)n2ncc(c2n1)C(=O)NC1CC1
OpenEye OEToolkits 2.0.7CNc1cc(nc2n1ncc2C(=O)NC3CC3)Nc4cccnc4OC
Name:(8S)-N-cyclopropyl-5-[(2-methoxypyridin-3-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
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).