SEQ2FUN

BioLiP

PDB CCD ID: VJY
Number of entries in BioLiP: 2
Chemical formula: C9 H11 N O2 S
InChI: InChI=1S/C9H11NO2S/c1-6(11)9-4-3-8(13-9)5-10-7(2)12/h3-4H,5H2,1-2H3,(H,10,12)
InChIKey: UDCCRNVIUZAEHV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)NCc1sc(cc1)C(C)=O
OpenEye OEToolkits 2.0.7CC(=O)c1ccc(s1)CNC(=O)C
ACDLabs 12.01O=C(C)NCc1ccc(s1)C(C)=O
Name:N-[(5-acetylthiophen-2-yl)methyl]acetamide
ChEMBL: CHEMBL4586401
ZINC: ZINC000004218925
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).