BioLiP

PDB

BioLiP

PDB CCD ID:

L3Y

Number of entries in BioLiP:

Chemical formula:

C8 H8 O3 S

InChI:

InChI=1S/C8H8O3S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-6H,1H3

InChIKey:

PSVPUHBSBYJSMQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CS(c1ccc(C=O)cc1)(=O)=O
OpenEye OEToolkits 2.0.7	CS(=O)(=O)c1ccc(cc1)C=O
CACTVS 3.385	C[S](=O)(=O)c1ccc(C=O)cc1

Name:

4-(methylsulfonyl)benzaldehyde

ZINC:

ZINC000000153759

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).