SEQ2FUN

BioLiP

PDB CCD ID: A1BR3
Number of entries in BioLiP: 2
Chemical formula: C13 H18 N2 O3
InChI: InChI=1S/C13H18N2O3/c1-15(8-7-12(14)16)13(17)9-10-5-3-4-6-11(10)18-2/h3-6H,7-9H2,1-2H3,(H2,14,16)
InChIKey: HYRNBUDTYVNBBW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52
CACTVS 3.385		COc1ccccc1CC(=O)N(C)CCC(N)=O
OpenEye OEToolkits 3.1.0.0CN(CCC(=O)N)C(=O)Cc1ccccc1OC
Name:N~3~-[(2-methoxyphenyl)acetyl]-N~3~-methyl-beta-alaninamide
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).