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BioLiP

PDB CCD ID: T5I
Number of entries in BioLiP: 1
Chemical formula: C19 H25 Cl O6 S Si
InChI: InChI=1S/C19H25ClO6SSi/c1-27(24,25)15-9-8-12(17(20)19(15)26-10-11-28(2,3)4)18(23)16-13(21)6-5-7-14(16)22/h8-9,21H,5-7,10-11H2,1-4H3
InChIKey: UGVCBTJADGMNTL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[Si](C)(C)CCOc1c(Cl)c(ccc1[S](C)(=O)=O)C(=O)C2=C(O)CCCC2=O
OpenEye OEToolkits 2.0.7C[Si](C)(C)CCOc1c(ccc(c1Cl)C(=O)C2=C(CCCC2=O)O)S(=O)(=O)C
Name:2-[2-chloranyl-4-methylsulfonyl-3-(2-trimethylsilylethoxy)phenyl]carbonyl-3-oxidanyl-cyclohex-2-en-1-one
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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