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

7D0

Summary
Name:(1~{R},2~{S},3~{S},4~{R},5~{S},6~{S})-5-[3,5-bis(fluoranyl)phenoxy]-1-(hydroxymethyl)bicyclo[4.1.0]heptane-2,3,4-triol
Formula:C14 H16 F2 O5
Formal charge:0
Formula weight:302.271 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6(1~{R},2~{S},3~{S},4~{R},5~{S},6~{S})-5-[3,5-bis(fluoranyl)phenoxy]-1-(hydroxymethyl)bicyclo[4.1.0]heptane-2,3,4-triol

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C14H16F2O5/c15-6-1-7(16)3-8(2-6)21-12-9-4-14(9,5-17)13(20)11(19)10(12)18/h1-3,9-13,17-20H,4-5H2/t9-,10-,11-,12+,13-,14+/m1/s1
InChIKeyInChI1.03OELVGHAKNLUBRS-HUXGKSLCSA-N
SMILES_CANONICALCACTVS3.385OC[C@@]12C[C@@H]1[C@H](Oc3cc(F)cc(F)c3)[C@H](O)[C@@H](O)[C@H]2O
SMILESCACTVS3.385OC[C]12C[CH]1[CH](Oc3cc(F)cc(F)c3)[CH](O)[CH](O)[CH]2O
SMILES_CANONICALOpenEye OEToolkits2.0.6c1c(cc(cc1F)F)O[C@H]2[C@H]3C[C@]3([C@@H]([C@@H]([C@H]2O)O)O)CO
SMILESOpenEye OEToolkits2.0.6c1c(cc(cc1F)F)OC2C3CC3(C(C(C2O)O)O)CO

223166

PDB entries from 2024-07-31

PDB statisticsPDBj update infoContact PDBjnumon