PRD_900022

beta-acarbose

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

PRD_900022 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1DED.

Chemical Details

Formal Charge0
Atom Count87
Chiral Atom Count19
Bond Count90
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

Namebeta-acarbose
Systematic Name (OpenEye OEToolkits)(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(h ydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane- 2,3,4-triol
FormulaC25 H43 N O18
Molecular Weight645.605
TypeSACCHARIDE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O(C1C(OC(O)C(O)C1O)CO)C4OC(C(OC3OC(C)C(NC2C=C(CO)C(O)C(O)C2O)C(O)C3O)C(O)C4O)CO
SMILESCACTVS3.352C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O)O[CH]3CO)[CH](O)[CH](O)[CH]1N[CH]4C=C(CO)[CH]( O)[CH](O)[CH]4O
SMILESOpenEye OEToolkits1.7.0CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO
Canonical SMILESCACTVS3.352 C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@ H]1N[C@H]4C=C(CO)[C@@H](O)[C@H](O)[C@H]4O
Canonical SMILESOpenEye OEToolkits1.7.0 C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)C O)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO
InChIInChI1.03 InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44 -21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23 -,24-,25-/m1/s1
InChIKeyInChI1.03 XUFXOAAUWZOOIT-SXARVLRPSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1566
PubChem 444254
ChEMBL CHEMBL1566
ChEBI CHEBI:94035