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BioLiP

PDB CCD ID: YWZ
Number of entries in BioLiP: 2
Chemical formula: C23 H27 F O8 S
InChI: InChI=1S/C23H27FO8S/c1-2-11-27-12-13-28-14-15-29-16-17-30-18-19-31-22-7-3-20(4-8-22)21-5-9-23(10-6-21)32-33(24,25)26/h1,3-10H,11-19H2
InChIKey: LGGNGJGQVBUVOE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(Oc1ccc(cc1)c2ccc(OCCOCCOCCOCCOCC#C)cc2)F
OpenEye OEToolkits 2.0.4C#CCOCCOCCOCCOCCOc1ccc(cc1)c2ccc(cc2)OS(=O)(=O)F
CACTVS 3.385F[S](=O)(=O)Oc1ccc(cc1)c2ccc(OCCOCCOCCOCCOCC#C)cc2
Name:4'-[(3,6,9,12-tetraoxapentadec-14-yn-1-yl)oxy][1,1'-biphenyl]-4-yl sulfurofluoridate
ZINC: ZINC000584905721
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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