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BioLiP

PDB CCD ID: BQV
Number of entries in BioLiP: 2
Chemical formula: C13 H13 N O3 S3
InChI: InChI=1S/C13H13NO3S3/c1-20(16,17)14-13(15)11-5-2-4-10(8-11)9-19-12-6-3-7-18-12/h2-8H,9H2,1H3,(H,14,15)
InChIKey: VUNXNZBHBBHTIB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1c(scc1)SCc2cccc(C(NS(C)(=O)=O)=O)c2
OpenEye OEToolkits 2.0.6CS(=O)(=O)NC(=O)c1cccc(c1)CSc2cccs2
CACTVS 3.385C[S](=O)(=O)NC(=O)c1cccc(CSc2sccc2)c1
Name:N-(methylsulfonyl)-3-{[(thiophen-2-yl)sulfanyl]methyl}benzamide
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)(download the PDF file).
  • 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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