BioLiP

PDB

BioLiP

PDB CCD ID:

D85

Number of entries in BioLiP:

Chemical formula:

C18 H15 Cl2 N3 O4 S2

InChI:

InChI=1S/C18H15Cl2N3O4S2/c19-12-3-1-11(2-4-12)16-17(20)28-18(22-16)23(10-9-15(24)25)13-5-7-14(8-6-13)29(21,26)27/h1-8H,9-10H2,(H,24,25)(H2,21,26,27)

InChIKey:

CCRRLYHDIDPHEH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[S](=O)(=O)c1ccc(cc1)N(CCC(O)=O)c2sc(Cl)c(n2)c3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2c(sc(n2)N(CCC(=O)O)c3ccc(cc3)S(=O)(=O)N)Cl)Cl

Name:

3-[[5-chloranyl-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(4-sulfamoylphenyl)amino]propanoic acid

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).