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BioLiP

PDB CCD ID: VTX
Number of entries in BioLiP: 30
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:
SoftwareSMILES
CACTVS 3.385Cc1ccc(Sc2ccccc2N3CCNCC3)c(C)c1
OpenEye OEToolkits 3.1.0.0Cc1ccc(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, Peter L 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).

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