BioLiP

PDB

BioLiP

PDB CCD ID:

VTX

Number of entries in BioLiP:

Chemical formula:

C18 H22 N2 S

InChI:

InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3

InChIKey:

YQNWZWMKLDQSAC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(Sc2ccccc2N3CCNCC3)c(C)c1
OpenEye OEToolkits 3.1.0.0	Cc1ccc(c(c1)C)Sc2ccccc2N3CCNCC3

Name:

Vortioxetine;
1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;
1-(2-((2,4-Dimethylphenyl)thio)phenyl)piperazine

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).