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

PRD_900077

Summary
Name:2-deoxy-2,2-difluoro-4-O-alpha-D-glucopyranosyl-alpha-D-arabino-hexopyranosyl fluoride
Formula:C12 H19 F3 O9
Fomular weight:364.269
Component type:saccharide
Polymer sequences:TW7, GLC
Non-polymer components:
BIRD class:Substrate analog
Represented as:branched
Description:oligosaccharide

ProgramVersionName
ACDLabs12.012-deoxy-2,2-difluoro-4-O-alpha-D-glucopyranosyl-alpha-D-arabino-hexopyranosyl fluoride
OpenEye OEToolkits2.0.7(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{S},6~{R})-5,5,6-tris(fluoranyl)-2-(hydroxymethyl)- 4-oxidanyl-oxan-3-yl]oxy-oxane-3,4,5-triol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C2(OC1C(C(C(F)OC1CO)(F)F)O)C(O)C(C(C(O2)CO)O)O
InChIInChI1.03InChI=1S/C12H19F3O9/c13-11-12(14,15)9(21)8(4(2-17)23-11)24-10-7(20)6(19)5(18)3(1-16)22-10/h3-11,16-21H,1-2H2/t3-,4-,5-, 6+,7-,8-,9+,10-,11+/m1/s1
InChIKeyInChI1.03XXSHXGUAEVMBMC-DEIBAFIGSA-N
SMILES_CANONICALCACTVS3.385OC[C@H]1O[C@H](O[C@H]2[C@H](O)C(F)(F)[C@@H](F)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
SMILESCACTVS3.385OC[CH]1O[CH](O[CH]2[CH](O)C(F)(F)[CH](F)O[CH]2CO)[CH](O)[CH](O)[CH]1O
SMILES_CANONICALOpenEye OEToolkits2.0.7C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H](C([C@H]2O)(F)F)F)CO)O)O)O)O
SMILESOpenEye OEToolkits2.0.7C(C1C(C(C(C(O1)OC2C(OC(C(C2O)(F)F)F)CO)O)O)O)O

222926

PDB entries from 2024-07-24

PDB statisticsPDBj update infoContact PDBjnumon