BioLiP

PDB

BioLiP

PDB CCD ID:

VJF

Number of entries in BioLiP:

Chemical formula:

C14 H15 N3 O6 S2

InChI:

InChI=1S/C14H15N3O6S2/c18-12(16-14-17(21)10(9-24-14)8-13(19)20)6-7-15-25(22,23)11-4-2-1-3-5-11/h1-5,9,15,21H,6-8H2,(H,19,20)/b16-14-

InChIKey:

MHACTLSRQSKDHU-PEZBUJJGSA-N

SMILES:

Software	SMILES
CACTVS 3.385	ON1C(=CSC1=NC(=O)CCN[S](=O)(=O)c2ccccc2)CC(O)=O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)S(=O)(=O)NCCC(=O)N=C2N(C(=CS2)CC(=O)O)O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)S(=O)(=O)NCCC(=O)/N=C\2/N(C(=CS2)CC(=O)O)O

Name:

2-[(2~{Z})-3-oxidanyl-2-[3-(phenylsulfonylamino)propanoylimino]-1,3-thiazol-4-yl]ethanoic 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).