BioLiP

PDB

BioLiP

PDB CCD ID:

X1R

Number of entries in BioLiP:

Chemical formula:

C6 H12 O4 S

InChI:

InChI=1S/C6H12O4S/c1-2-4-11(9,10)5-3-6(7)8/h2-5H2,1H3,(H,7,8)

InChIKey:

MVRIMOMHOJBOKT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	CCCS(=O)(=O)CCC(=O)O
CACTVS 3.352	CCC[S](=O)(=O)CCC(O)=O
ACDLabs 10.04	O=C(O)CCS(=O)(=O)CCC

Name:

3-(PROPYLSULFONYL)PROPANOIC 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).