SEQ2FUN

BioLiP

PDB CCD ID: A1B22
Number of entries in BioLiP: 1
Chemical formula: C12 H15 N O2 S
InChI: InChI=1S/C12H15NO2S/c1-16-11-5-3-2-4-9(11)6-12(15)13-7-10(14)8-13/h2-5,10,14H,6-8H2,1H3
InChIKey: YMOIRNXOTTYMES-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CSc1ccccc1CC(=O)N2CC(O)C2
ACDLabs 14.52OC1CN(C1)C(=O)Cc1ccccc1SC
OpenEye OEToolkits 3.1.0.0CSc1ccccc1CC(=O)N2CC(C2)O
Name:1-(3-hydroxyazetidin-1-yl)-2-[2-(methylsulfanyl)phenyl]ethan-1-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).