SEQ2FUN

BioLiP

PDB CCD ID: 6EV
Number of entries in BioLiP: 1
Chemical formula: C10 H8 O S2
InChI: InChI=1S/C10H8OS2/c1-6-3-4-7-5-13-10(12-2)8(7)9(6)11/h3-5H,1H2,2H3
InChIKey: BRJSKZMFXIHQOD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CSc1scc2C=CC(=C)C(=O)c12
OpenEye OEToolkits 2.0.4CSc1c2c(cs1)C=CC(=C)C2=O
ACDLabs 12.01C=C2/C=Cc1csc(SC)c1C2=O
Name:5-methylidene-3-(methylsulfanyl)-2-benzothiophen-4(5H)-one
ZINC: ZINC000584904676
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).