BioLiP

PDB

BioLiP

PDB CCD ID:

D45

Number of entries in BioLiP:

Chemical formula:

C18 H22 N4 O4 S2

InChI:

InChI=1S/C18H22N4O4S2/c1-21-11-19-27(23,24)17-7-5-13(9-15(17)21)3-4-14-6-8-18-16(10-14)22(2)12-20-28(18,25)26/h5-10,19-20H,3-4,11-12H2,1-2H3

InChIKey:

PZUOXMWBXQXKJK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN1CNS(=O)(=O)c2c1cc(cc2)CCc3ccc4c(c3)N(CNS4(=O)=O)C
CACTVS 3.385	CN1CN[S](=O)(=O)c2ccc(CCc3ccc4c(c3)N(C)CN[S]4(=O)=O)cc12

Name:

6,6'-(Ethane-1,2-diyl)bis(4-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide)

ChEMBL:

CHEMBL4202524

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).