BioLiP

PDB

BioLiP

PDB CCD ID:

TOS

Number of entries in BioLiP:

Chemical formula:

C7 H8 O2 S

InChI:

InChI=1S/C7H8O2S/c1-6-2-4-7(5-3-6)10(8)9/h2-5H,1H3,(H,8,9)

InChIKey:

FXJVNINSOKCNJP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(cc1)[S](O)=O
OpenEye OEToolkits 1.7.5	Cc1ccc(cc1)S(=O)O
OpenEye OEToolkits 1.7.5	Cc1ccc(cc1)[S@@](=O)O
ACDLabs 10.04	O=S(O)c1ccc(cc1)C

Name:

P-SULFINOTOLUENE

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).