BioLiP

PDB

BioLiP

PDB CCD ID:

D9L

Number of entries in BioLiP:

Chemical formula:

C8 H13 N O4 S

InChI:

InChI=1S/C8H13NO4S/c1-6(10)9-4-5-14-8(13)3-2-7(11)12/h2-5H2,1H3,(H,9,10)(H,11,12)

InChIKey:

CFWQREQCJRMMCP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)NCCSC(=O)CCC(O)=O
OpenEye OEToolkits 2.0.7	CC(=O)NCCSC(=O)CCC(=O)O

Name:

4-(2-acetamidoethylsulfanyl)-4-oxidanylidene-butanoic acid

ZINC:

ZINC000238090431

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).