BioLiP

PDB

BioLiP

PDB CCD ID:

4IQ

Number of entries in BioLiP:

Chemical formula:

C19 H25 N3 O4 S2

InChI:

InChI=1S/C19H25N3O4S2/c1-16-2-4-18(5-3-16)14-21-12-13-27(23,24)22(15-21)11-10-17-6-8-19(9-7-17)28(20,25)26/h2-9H,10-15H2,1H3,(H2,20,25,26)

InChIKey:

RGMYFIVOQGMVRR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(CN2CC[S](=O)(=O)N(CCc3ccc(cc3)[S](N)(=O)=O)C2)cc1
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)CN2CCS(=O)(=O)N(C2)CCc3ccc(cc3)S(=O)(=O)N

Name:

4-[2-[4-[(4-methylphenyl)methyl]-1,1-bis(oxidanylidene)-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide

ChEMBL:

CHEMBL4870611

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).