BioLiP

PDB

BioLiP

PDB CCD ID:

9TE

Number of entries in BioLiP:

Chemical formula:

C17 H18 N2 O4 S

InChI:

InChI=1S/C17H18N2O4S/c1-22-13-3-2-4-14(9-13)23-15-7-8-16-17(10-15)24(20,21)18-11-19(16)12-5-6-12/h2-4,7-10,12,18H,5-6,11H2,1H3

InChIKey:

CTMHATKTIDUKBM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1cccc(c1)Oc2ccc3c(c2)S(=O)(=O)NCN3C4CC4
CACTVS 3.385	COc1cccc(Oc2ccc3N(CN[S](=O)(=O)c3c2)C4CC4)c1

Name:

4-cyclopropyl-7-(3-methoxyphenoxy)-2,3-dihydro-1$l^{6},2,4-benzothiadiazine 1,1-dioxide

ChEMBL:

CHEMBL4091984

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).