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BioLiP

PDB CCD ID: 4KU
Number of entries in BioLiP: 6
Chemical formula: C16 H20 N2 O6 S4
InChI: InChI=1S/C16H20N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h3-8,17-18,25-26H,1-2,9-10H2,(H,19,20,21)(H,22,23,24)
InChIKey: LJEHNCSYWIAXRX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[S](=O)(=O)c1cc(NCS)ccc1CCc2ccc(NCS)cc2[S](O)(=O)=O
ACDLabs 12.01OS(=O)(c1c(ccc(c1)NCS)CCc2ccc(NCS)cc2S(=O)(O)=O)=O
OpenEye OEToolkits 1.9.2c1cc(c(cc1NCS)S(=O)(=O)O)CCc2ccc(cc2S(=O)(=O)O)NCS
Name:2,2'-ethane-1,2-diylbis{5-[(sulfanylmethyl)amino]benzenesulfonic acid}
ZINC: ZINC000263620704
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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