BioLiP

PDB

BioLiP

PDB CCD ID:

D6B

Number of entries in BioLiP:

Chemical formula:

C14 H17 N3 O4 S2

InChI:

InChI=1S/C14H17N3O4S2/c1-10-9-22-14(16-10)17(8-7-13(18)21-2)11-3-5-12(6-4-11)23(15,19)20/h3-6,9H,7-8H2,1-2H3,(H2,15,19,20)

InChIKey:

OOQUAFFUOXOIDD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1csc(n1)N(CCC(=O)OC)c2ccc(cc2)S(=O)(=O)N
CACTVS 3.385	COC(=O)CCN(c1scc(C)n1)c2ccc(cc2)[S](N)(=O)=O

Name:

methyl 3-[(4-methyl-1,3-thiazol-2-yl)-(4-sulfamoylphenyl)amino]propanoate

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).