SEQ2FUN

BioLiP

PDB CCD ID: QRN
Number of entries in BioLiP: 2
Chemical formula: C16 H15 N O2 S
InChI: InChI=1S/C16H15NO2S/c1-19-14-8-6-11(10-13(14)18)7-9-16-17-12-4-2-3-5-15(12)20-16/h2-6,8,10,18H,7,9H2,1H3
InChIKey: QNHPMOUOOZOFMX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(CCc2sc3ccccc3n2)cc1O
OpenEye OEToolkits 2.0.7COc1ccc(cc1O)CCc2nc3ccccc3s2
Name:5-[2-(1,3-benzothiazol-2-yl)ethyl]-2-methoxy-phenol
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).