BioLiP

PDB

BioLiP

PDB CCD ID:

X1S

Number of entries in BioLiP:

Chemical formula:

C3 H6 O5 S

InChI:

InChI=1S/C3H6O5S/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H,6,7,8)

InChIKey:

OURSFPZPOXNNKX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	OC(=O)CC[S](O)(=O)=O
OpenEye OEToolkits 1.6.1	C(CS(=O)(=O)O)C(=O)O
ACDLabs 10.04	O=C(O)CCS(=O)(=O)O

Name:

3-SULFOPROPANOIC ACID

ZINC:

ZINC000001848385

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).