SEQ2FUN

BioLiP

PDB CCD ID: A1B23
Number of entries in BioLiP: 1
Chemical formula: C13 H16 N2 O2 S
InChI: InChI=1S/C13H16N2O2S/c1-18-11-5-3-2-4-10(11)8-13(17)15-7-6-14-12(16)9-15/h2-5H,6-9H2,1H3,(H,14,16)
InChIKey: DSPNJSCWZPVLHX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52O=C1CN(CCN1)C(=O)Cc1ccccc1SC
CACTVS 3.385
OpenEye OEToolkits 3.1.0.0		CSc1ccccc1CC(=O)N2CCNC(=O)C2
Name:4-{[2-(methylsulfanyl)phenyl]acetyl}piperazin-2-one
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).