Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

F9W

Summary
Name:(1~{R},2~{S},3~{S},6~{S})-6-[3,5-bis(fluoranyl)phenoxy]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
Formula:C13 H14 F2 O5
Formal charge:0
Formula weight:288.244 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6(1~{R},2~{S},3~{S},6~{S})-6-[3,5-bis(fluoranyl)phenoxy]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C13H14F2O5/c14-7-2-8(15)4-9(3-7)20-10-1-6(5-16)11(17)13(19)12(10)18/h1-4,10-13,16-19H,5H2/t10-,11-,12-,13-/m0/s1
InChIKeyInChI1.03CSNIOFGNOFVRRH-CYDGBPFRSA-N
SMILES_CANONICALCACTVS3.385OCC1=C[C@H](Oc2cc(F)cc(F)c2)[C@H](O)[C@@H](O)[C@H]1O
SMILESCACTVS3.385OCC1=C[CH](Oc2cc(F)cc(F)c2)[CH](O)[CH](O)[CH]1O
SMILES_CANONICALOpenEye OEToolkits2.0.6c1c(cc(cc1F)F)O[C@H]2C=C([C@@H]([C@@H]([C@H]2O)O)O)CO
SMILESOpenEye OEToolkits2.0.6c1c(cc(cc1F)F)OC2C=C(C(C(C2O)O)O)CO

218500

PDB entries from 2024-04-17

PDB statisticsPDBj update infoContact PDBjnumon