BioLiP

PDB

BioLiP

PDB CCD ID:

8NT

Number of entries in BioLiP:

Chemical formula:

C11 H21 N O4 S3

InChI:

InChI=1S/C11H21NO4S3/c13-11(12-7-3-9-19(14,15)16)5-2-1-4-10-6-8-17-18-10/h10H,1-9H2,(H,12,13)(H,14,15,16)/t10-/m0/s1

InChIKey:

SZYIEKXYLQGLFW-JTQLQIEISA-N

SMILES:

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

Name:

3-[5-[(3~{S})-1,2-dithiolan-3-yl]pentanoylamino]propane-1-sulfonic acid

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).