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BioLiP

PDB CCD ID: ETK
Number of entries in BioLiP: 4
Chemical formula: C23 H27 F3 N2 O4 S2
InChI: InChI=1S/C23H27F3N2O4S2/c24-17-18(25)22(34(27,31)32)20(28-16-6-4-2-1-3-5-7-16)19(26)21(17)33-13-12-14-8-10-15(11-9-14)23(29)30/h8-11,16,28H,1-7,12-13H2,(H,29,30)(H2,27,31,32)
InChIKey: NSPLIZZJJJBIDP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1CCSc2c(c(c(c(c2F)F)S(=O)(=O)N)NC3CCCCCCC3)F)C(=O)O
CACTVS 3.385N[S](=O)(=O)c1c(F)c(F)c(SCCc2ccc(cc2)C(O)=O)c(F)c1NC3CCCCCCC3
Name:4-[2-[3-(cyclooctylamino)-2,5,6-tris(fluoranyl)-4-sulfamoyl-phenyl]sulfanylethyl]benzoic acid
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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