BioLiP

PDB

BioLiP

PDB CCD ID:

WLM

Number of entries in BioLiP:

Chemical formula:

C21 H23 Cl N4 O4 S2

InChI:

InChI=1S/C21H23ClN4O4S2/c1-13(2)20-24-25-21(31-20)26-32(28,29)16-7-4-14(5-8-16)10-11-23-19(27)17-12-15(22)6-9-18(17)30-3/h4-9,12-13H,10-11H2,1-3H3,(H,23,27)(H,25,26)

InChIKey:

KKIKKQSSRVPOIY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	CC(C)c1nnc(s1)NS(=O)(=O)c2ccc(cc2)CCNC(=O)c3cc(ccc3OC)Cl
CACTVS 3.352	COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)[S](=O)(=O)Nc3sc(nn3)C(C)C

Name:

5-CHLORO-2-METHOXY-N-[2-[4-[(5-PROPAN-2-YL-1,3,4-THIADIAZOL-2-YL)SULFAMOYL]PHENYL]ETHYL]BENZAMIDE

ZINC:

ZINC000064744288

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).