SEQ2FUN

BioLiP

PDB CCD ID: AVL
Number of entries in BioLiP: 1
Chemical formula: C14 H18 N2 O
InChI: InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3
InChIKey: ZJVFLBOZORBYFE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)C(=O)c1c2ccccn2nc1C(C)C
ACDLabs 12.01O=C(c1c2ccccn2nc1C(C)C)C(C)C
OpenEye OEToolkits 1.7.6CC(C)c1c(c2ccccn2n1)C(=O)C(C)C
Name:2-methyl-1-[2-(propan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]propan-1-one
ChEMBL: CHEMBL19449
DrugBank: DB05266
ZINC: ZINC000000004234
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).