BioLiP

PDB

BioLiP

PDB CCD ID:

F16

Number of entries in BioLiP:

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:

Software	SMILES
ACDLabs 10.04	O=C2C=C(c1cccc(O)c1)S(=O)(=O)N2
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)O)C2=CC(=O)NS2(=O)=O
CACTVS 3.341	Oc1cccc(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, 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).