BioLiP

PDB

BioLiP

PDB CCD ID:

A1CS2

Number of entries in BioLiP:

Chemical formula:

C12 H14 O2 S

InChI:

InChI=1S/C12H14O2S/c1-12(7-4-8-12)15-10-6-3-2-5-9(10)11(13)14/h2-3,5-6H,4,7-8H2,1H3,(H,13,14)

InChIKey:

TWOIOJXEZHRNEE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(CCC1)Sc2ccccc2C(O)=O
ACDLabs 14.52	O=C(O)c1ccccc1SC1(C)CCC1
OpenEye OEToolkits 3.1.0.0	CC1(CCC1)Sc2ccccc2C(=O)O

Name:

2-[(1-methylcyclobutyl)sulfanyl]benzoic 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).