BioLiP

PDB

BioLiP

PDB CCD ID:

WWE

Number of entries in BioLiP:

Chemical formula:

C17 H34 O2 S

InChI:

InChI=1S/C17H34O2S/c1-4-5-6-7-8-9-10-11-12-13-14-20-17(2,3)15-16(18)19/h4-15H2,1-3H3,(H,18,19)

InChIKey:

FVOHTIJLQOWWCZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCCCCCCCCSC(C)(C)CC(O)=O
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCSC(C)(C)CC(=O)O

Name:

3-dodecylsulfanyl-3-methyl-butanoic 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).