BioLiP

PDB

BioLiP

PDB CCD ID:

ITA

Number of entries in BioLiP:

Chemical formula:

C16 H11 N O9 S

InChI:

InChI=1S/C16H11NO9S/c18-11(19)6-17-15(22)13-9-4-2-1-3-8(9)5-10(14(13)27(17,24)25)16(23)26-7-12(20)21/h1-5H,6-7H2,(H,18,19)(H,20,21)

InChIKey:

IXLBOIRSEDMRPI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC(=O)COC(=O)c1cc2ccccc2c3C(=O)N(CC(O)=O)[S](=O)(=O)c13
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)cc(c3c2C(=O)N(S3(=O)=O)CC(=O)O)C(=O)OCC(=O)O
ACDLabs 10.04	O=C(O)COC(=O)c2cc1ccccc1c3c2S(=O)(=O)N(C3=O)CC(=O)O

Name:

{4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-OXONAPHTHO[1,2-D]ISOTHIAZOL-2(1H)-YL}ACETIC ACID;
2-CARBOXYMETHYL-1,3,3-TRIOXO-1,2-DIHYDRONAPHTHO[ 1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID CARBOXYMETHYL ESTER

DrugBank:

DB07999

ZINC:

ZINC000011536145

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).