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BioLiP

PDB CCD ID: EJN
Number of entries in BioLiP: 10
Chemical formula: C18 H15 F5 O6
InChI: InChI=1S/C18H15F5O6/c19-10-9(11(20)13(22)14(23)12(10)21)6-1-3-7(4-2-6)28-18-17(27)16(26)15(25)8(5-24)29-18/h1-4,8,15-18,24-27H,5H2/t8-,15-,16+,17+,18+/m1/s1
InChIKey: WCSHODXKNWBNJL-VYMSMKAZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1c2c(c(c(c(c2F)F)F)F)F)OC3C(C(C(C(O3)CO)O)O)O
CACTVS 3.385OC[C@H]1O[C@H](Oc2ccc(cc2)c3c(F)c(F)c(F)c(F)c3F)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.6c1cc(ccc1c2c(c(c(c(c2F)F)F)F)F)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
CACTVS 3.385OC[CH]1O[CH](Oc2ccc(cc2)c3c(F)c(F)c(F)c(F)c3F)[CH](O)[CH](O)[CH]1O
Name:(2~{R},3~{S},4~{S},5~{S},6~{R})-2-(hydroxymethyl)-6-[4-[2,3,4,5,6-pentakis(fluoranyl)phenyl]phenoxy]oxane-3,4,5-triol
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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