BioLiP

PDB

BioLiP

PDB CCD ID:

YRH

Number of entries in BioLiP:

Chemical formula:

C11 H14 N2 O2 S2

InChI:

InChI=1S/C11H14N2O2S2/c1-2-3-4-5-8(14)13-9-10-7(6-16-17-10)12-11(9)15/h6H,2-5H2,1H3,(H,12,15)(H,13,14)

InChIKey:

YBDAGRFUBLIKGW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCC(=O)NC1=C2C(=CSS2)NC1=O
CACTVS 3.385	CCCCCC(=O)NC1=C2SSC=C2NC1=O

Name:

~{N}-(5-oxidanylidene-4~{H}-[1,2]dithiolo[4,3-b]pyrrol-6-yl)hexanamide

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).