BioLiP

PDB

BioLiP

PDB CCD ID:

GIW

Number of entries in BioLiP:

Chemical formula:

C5 H8 O2 S2

InChI:

InChI=1S/C5H8O2S2/c6-4(7)5-8-2-1-3-9-5/h5H,1-3H2,(H,6,7)

InChIKey:

BZBYEAWKJNCPLB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)C1SCCCS1
OpenEye OEToolkits 2.0.7	C1CSC(SC1)C(=O)O
ACDLabs 12.01	O=C(O)C1SCCCS1

Name:

1,3-dithiane-2-carboxylic 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).