BioLiP

PDB

BioLiP

PDB CCD ID:

OPS

Number of entries in BioLiP:

Chemical formula:

C6 H9 O2 S2

InChI:

InChI=1S/C6H10O2S2/c7-3-1-5-10-6(8)2-4-9/h3,9H,1-2,4-5H2/p-1

InChIKey:

LHLHVBHXBHTTIV-UHFFFAOYSA-M

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(SCCC=O)CC[S-]
OpenEye OEToolkits 1.5.0	C(CSC(=O)CC[S-])C=O
CACTVS 3.341	[S-]CCC(=O)SCCC=O

Name:

3-OXO-3-[(3-OXOPROPYL)SULFANYL]PROPANE-1-THIOLATE;
2-(3-OXO-PROPYLSULFANYLCARBONYL)-ETHANETHIOLATE

DrugBank:

DB04749

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).