BioLiP

PDB

BioLiP

PDB CCD ID:

VAB

Number of entries in BioLiP:

Chemical formula:

C14 H14 N2 O3 S2

InChI:

InChI=1S/C14H14N2O3S2/c1-2-7-20-14-16-10-4-3-9(8-11(10)21-14)15-12(17)5-6-13(18)19/h2-4,8H,1,5-7H2,(H,15,17)(H,18,19)

InChIKey:

MTRGAKUTJCSVKA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)CCC(=O)Nc1ccc2nc(SC/C=C)sc2c1
OpenEye OEToolkits 1.9.2	C=CCSc1nc2ccc(cc2s1)NC(=O)CCC(=O)O
CACTVS 3.385	OC(=O)CCC(=O)Nc1ccc2nc(SCC=C)sc2c1

Name:

4-oxo-4-{[2-(prop-2-en-1-ylsulfanyl)-1,3-benzothiazol-6-yl]amino}butanoic acid

ChEMBL:

CHEMBL2059001

ZINC:

ZINC000001573697

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).