SEQ2FUN

BioLiP

PDB CCD ID: TGX
Number of entries in BioLiP: 1
Chemical formula: C9 H9 N O S
InChI: InChI=1S/C9H9NOS/c1-6-2-3-7-8(4-6)12-5-9(11)10-7/h2-4H,5H2,1H3,(H,10,11)
InChIKey: ODJQMWDFNLNCTM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1Nc2c(SC1)cc(cc2)C
OpenEye OEToolkits 1.7.6Cc1ccc2c(c1)SCC(=O)N2
CACTVS 3.385Cc1ccc2NC(=O)CSc2c1
Name:7-methyl-2H-1,4-benzothiazin-3(4H)-one
ChEMBL: CHEMBL4591406
ZINC: ZINC000000058275
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).