SEQ2FUN

BioLiP

PDB CCD ID: SG2
Number of entries in BioLiP: 1
Chemical formula: C8 H8 N2 O3 S2
InChI: InChI=1S/C8H8N2O3S2/c1-10-7-3-2-5(15(9,12)13)4-6(7)8(11)14-10/h2-4H,1H3,(H2,9,12,13)
InChIKey: DFPYCCVFXMWMJM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(c1cc2C(=O)SN(c2cc1)C)N
CACTVS 3.341CN1SC(=O)c2cc(ccc12)[S](N)(=O)=O
OpenEye OEToolkits 1.5.0CN1c2ccc(cc2C(=O)S1)S(=O)(=O)N
Name:1-METHYL-3-OXO-1,3-DIHYDRO-BENZO[C]ISOTHIAZOLE-5-SULFONIC ACID AMIDE
ChEMBL: CHEMBL334167
DrugBank: DB03294
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).