BioLiP

PDB

BioLiP

PDB CCD ID:

ITB

Number of entries in BioLiP:

Chemical formula:

C14 H9 N O7 S

InChI:

InChI=1S/C14H9NO7S/c16-10(17)6-15-13(18)11-8-4-2-1-3-7(8)5-9(14(19)20)12(11)23(15,21)22/h1-5H,6H2,(H,16,17)(H,19,20)

InChIKey:

ZTJGXDGAXGWOGR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)cc(c3c2C(=O)N(S3(=O)=O)CC(=O)O)C(=O)O
CACTVS 3.341	OC(=O)CN1C(=O)c2c3ccccc3cc(C(O)=O)c2[S]1(=O)=O
ACDLabs 10.04	O=C(O)c2cc1ccccc1c3c2S(=O)(=O)N(C3=O)CC(=O)O

Name:

2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE;
2-CARBOXYMETHYL-1,3,3-TRIOXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID

DrugBank:

DB08000

ZINC:

ZINC000011536144

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).