SEQ2FUN

BioLiP

PDB CCD ID: 47U
Number of entries in BioLiP: 3
Chemical formula: C13 H16 N4 O
InChI: InChI=1S/C13H16N4O/c1-9-11(10(2)17(3)16-9)8-13(18)15-12-6-4-5-7-14-12/h4-7H,8H2,1-3H3,(H,14,15,18)
InChIKey: OGOQOFZVILXVSY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(c(n(n1)C)C)CC(=O)Nc2ccccn2
CACTVS 3.385Cn1nc(C)c(CC(=O)Nc2ccccn2)c1C
ACDLabs 12.01O=C(Nc1ncccc1)Cc2c(n(nc2C)C)C
Name:N-(pyridin-2-yl)-2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetamide
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).