BioLiP

PDB

BioLiP

PDB CCD ID:

8NW

Number of entries in BioLiP:

Chemical formula:

C11 H21 N O2 S2

InChI:

InChI=1S/C11H21NO2S2/c13-8-3-7-12-11(14)5-2-1-4-10-6-9-15-16-10/h10,13H,1-9H2,(H,12,14)/t10-/m0/s1

InChIKey:

QPQPASXMSHOHIW-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCCCNC(=O)CCCC[CH]1CCSS1
OpenEye OEToolkits 2.0.6	C1CSSC1CCCCC(=O)NCCCO
OpenEye OEToolkits 2.0.6	C1CSS[C@H]1CCCCC(=O)NCCCO
CACTVS 3.385	OCCCNC(=O)CCCC[C@H]1CCSS1

Name:

5-[(3~{S})-1,2-dithiolan-3-yl]-~{N}-(3-oxidanylpropyl)pentanamide

ZINC:

ZINC000079192886

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).