PRD_900007

alpha-acarbose

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

PRD_900007 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3WEO.

Chemical Details

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

Chemical Component Summary

Namealpha-acarbose
Systematic Name (OpenEye OEToolkits)(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-[(2~{R},3~{R}, 4~{S},5~{S},6~{R})-5-[[(1~{S},4~{R},5~{S},6~{S})-3-(hydroxymethyl)-4,5,6-tris(oxidanyl)cyclohex-2-en-1-yl]amino]-6-methy l-3,4-bis(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-oxane-2,3,4-triol
FormulaC25 H43 N O18
Molecular Weight645.605
TypeSACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C1(C=C(C(C(C1O)O)O)CO)NC2C(C(C(OC2C)OC4C(C(C(OC3C(C(C(OC3CO)O)O)O)OC4CO)O)O)O)O
SMILESCACTVS3.385C[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 OEToolkits2.0.7CC1C(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 SMILESCACTVS3.385 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 OEToolkits2.0.7 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) CO)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-WVJZLWNXSA-N

Related Resource References

Resource NameReference
PubChem 445421