PRD_900042

gamma-cyclodextrin

Created: 2020-05-08
Last modified:  2020-07-29

PRD_900042 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 5MKA.

Chemical Details

Formal Charge0
Atom Count168
Chiral Atom Count40
Bond Count176
Aromatic Bond Count0
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Chemical Component Summary

Namegamma-cyclodextrin
Systematic Name (OpenEye OEToolkits)n/a
FormulaC48 H80 O40
Molecular Weight1,297.125
TypeSACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C69C(O)C(O)C(OC1C(O)C(O)C(C(O1)CO)OC2C(O)C(O)C(C(O2)CO)OC3C(O)C(O)C(C(O3)CO)OC4OC(C(C(C4O)O)OC5OC(C(C(C5O)O)OC8C(C(O)C( OC7C(O)C(O)C(O6)C(O7)CO)C(O8)CO)O)CO)CO)C(O9)CO
SMILESCACTVS3.385OC[CH]1O[CH]2O[CH]3[CH](O)[CH](O)[CH](O[CH]3CO)O[CH]4[CH](O)[CH](O)[CH](O[CH]4CO)O[CH]5[CH](O)[CH](O)[CH](O[CH]5CO)O[CH ]6[CH](O)[CH](O)[CH](O[CH]6CO)O[CH]7[CH](O)[CH](O)[CH](O[CH]7CO)O[CH]8[CH](O)[CH](O)[CH](O[CH]8CO)O[CH]9[CH](O)[CH](O)[C H](O[CH]9CO)O[CH]1[CH](O)[CH]2O
SMILESOpenEye OEToolkits2.0.7C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(C(C8O)O)OC9C(OC( O2)C(C9O)O)CO)CO)CO)CO)CO)CO)CO)O)O)O
Canonical SMILESCACTVS3.385 OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H] (O)[C@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](O)[C@H](O[C@@H]6CO)O[C@H]7[C@H](O)[C@@H](O)[C@H](O[C@@H]7CO)O[C@H]8[C@H](O)[C@ @H](O)[C@H](O[C@@H]8CO)O[C@H]9[C@H](O)[C@@H](O)[C@H](O[C@@H]9CO)O[C@H]1[C@H](O)[C@H]2O
Canonical SMILESOpenEye OEToolkits2.0.7 C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C @@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H ]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@H](O2)[C@@H]([C@H]9O)O)CO)CO)CO)CO)CO)CO)CO)O)O)O
InChIInChI1.03 InChI=1S/C48H80O40/c49-1-9-33-17(57)25(65)41(73-9)82-34-10(2-50)75-43(27(67)19(34)59)84-36-12(4-52)77-45(29(69)21(36)61 )86-38-14(6-54)79-47(31(71)23(38)63)88-40-16(8-56)80-48(32(72)24(40)64)87-39-15(7-55)78-46(30(70)22(39)62)85-37-13(5-53) 76-44(28(68)20(37)60)83-35-11(3-51)74-42(81-33)26(66)18(35)58/h9-72H,1-8H2/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,2 0-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m1/s1
InChIKeyInChI1.03 GDSRMADSINPKSL-HSEONFRVSA-N

Related Resource References

Resource NameReference
PubChem 5287407
ChEMBL CHEMBL3182126
ChEBI CHEBI:495056
CCDC/CSD DELGAF, DELFOS