BioLiP

PDB

BioLiP

PDB CCD ID:

81M

Number of entries in BioLiP:

Chemical formula:

C9 H10 O2 S

InChI:

InChI=1S/C9H10O2S/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)

InChIKey:

LDYCQBKCUOVGDA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(O)(c1ccc(SCC)cc1)=O
OpenEye OEToolkits 2.0.6	CCSc1ccc(cc1)C(=O)O
CACTVS 3.385	CCSc1ccc(cc1)C(O)=O

Name:

4-(ethylsulfanyl)benzoic acid

ZINC:

ZINC000000119866

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).