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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: F16
Number of entries in BioLiP: 1
Chemical formula: C9 H7 N O4 S
InChI: InChI=1S/C9H7NO4S/c11-7-3-1-2-6(4-7)8-5-9(12)10-15(8,13)14/h1-5,11H,(H,10,12)
InChIKey: FJABEDRGNJSWCC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C2C=C(c1cccc(O)c1)S(=O)(=O)N2
OpenEye OEToolkits 1.5.0c1cc(cc(c1)O)C2=CC(=O)NS2(=O)=O
CACTVS 3.341Oc1cccc(c1)C2=CC(=O)N[S]2(=O)=O
Name:5-(3-HYDROXYPHENYL)ISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE
DrugBank: DB07730

Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).
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