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BioLiP Library

PDB CCD ID: 8RR
Number of entries in BioLiP: 2
Chemical formula: C21 H18 F3 N O3 S Se
InChI: InChI=1S/C21H18F3NO3SSe/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)
InChIKey: FLCJPWUNOIWRCO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(SCc2[se]c(nc2C)c3ccc(cc3)C(F)(F)F)ccc1OCC(O)=O
OpenEye OEToolkits 2.0.6Cc1cc(ccc1OCC(=O)O)SCc2c(nc([se]2)c3ccc(cc3)C(F)(F)F)C
Name:2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-selenazol-5-yl]methylsulfanyl]phenoxy]ethanoic 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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