BioLiP

PDB

BioLiP

PDB CCD ID:

YRD

Number of entries in BioLiP:

Chemical formula:

C12 H16 N2 O2 S2

InChI:

InChI=1S/C12H16N2O2S2/c1-3-4-5-6-9(15)13-10-11-8(7-17-18-11)14(2)12(10)16/h7H,3-6H2,1-2H3,(H,13,15)

InChIKey:

ZXLPBBAXZZCKNU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCC(=O)NC1=C2SSC=C2N(C)C1=O
OpenEye OEToolkits 2.0.7	CCCCCC(=O)NC1=C2C(=CSS2)N(C1=O)C

Name:

~{N}-(4-methyl-5-oxidanylidene-[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).