6SA

ACARBOSE DERIVED HEXASACCHARIDE

Created: 2004-09-15
Last modified:  2021-03-13

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count129
Chiral Atom Count29
Bond Count134
Aromatic Bond Count0
2D diagram of 6SA
Toggle HydrogenToggle Labels

Chemical Component Summary

NameACARBOSE DERIVED HEXASACCHARIDE
Synonyms4,6-DIDEOXY-4-{[(4R,5R)-4-[(4-O-ALPHA-D-ERYTHRO-HEXOPYRANOSYL-ALPHA-D-ERYTHRO-HEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}-BETA-D-LYXO-HEXOPYRANOSYL-(1->4)-ALPHA-D-XYLO-HEXOPYRANOSYL-(1->6)-BETA-D-ARABINO-HEXOPYRANOSE
Systematic Name (OpenEye OEToolkits)(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-[[(1S,4R,5R,6S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-5,6-dihydroxy-3-(hydroxymethyl)-1-cyclohex-2-enyl]amino]-3,4-dihydroxy-6-methyl-oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
FormulaC37 H63 N O28
Molecular Weight969.886
TypeSACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O(C4C(=CC(NC3C(OC(OC2C(O)C(O)C(OCC1OC(O)C(O)C(O)C1O)OC2CO)C(O)C3O)C)C(O)C4O)CO)C6OC(C(OC5OC(CO)C(O)C(O)C5O)C(O)C6O)CO
SMILESCACTVS3.341C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OC[CH]3O[CH](O)[CH](O)[CH](O)[CH]3O)O[CH]2CO)[CH](O)[CH](O)[CH]1N[CH]4C=C(CO)[CH](O[CH]5O[CH](CO)[CH](O[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)[CH](O)[CH]5O)[CH](O)[CH]4O
SMILESOpenEye OEToolkits1.5.0CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)O)O)O)O)CO)O)O)NC4C=C(C(C(C4O)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)O)CO
Canonical SMILESCACTVS3.341 C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]4C=C(CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O
Canonical SMILESOpenEye OEToolkits1.5.0 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)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)CO
InChIInChI1.03 InChI=1S/C37H63NO28/c1-8-15(19(46)26(53)35(59-8)65-31-12(5-41)62-34(28(55)23(31)50)58-7-14-18(45)20(47)25(52)33(57)60-14)38-10-2-9(3-39)30(22(49)16(10)43)64-37-29(56)24(51)32(13(6-42)63-37)66-36-27(54)21(48)17(44)11(4-40)61-36/h2,8,10-57H,3-7H2,1H3/t8-,10+,11-,12-,13-,14-,15-,16+,17-,18-,19+,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35-,36-,37-/m1/s1
InChIKeyInChI1.03 MBNITLCAVXHYER-DHAMQIFDSA-N

Drug Info: DrugBank

DrugBank IDDB03971 
NameAcarbose Derived Hexasaccharide
Groups experimental
SynonymsAcarbose Derived Hexasaccharide

Drug Targets

NameTarget SequencePharmacological ActionActions
Maltogenic alpha-amylaseMKKKTLSLFVGLMLLIGLLFSGSLPYNPNAAEASSSASVKGDVIYQIIID...unknown
Pancreatic alpha-amylaseMKFFLLLFTIGFCWAQYSPNTQQGRTSIVHLFEWRWVDIALECERYLAPK...unknownligand
Pancreatic alpha-amylaseMKFFLLLFTIGFCWAQYSPNTQQGRTSIVHLFEWRWVDIALECERYLAPK...unknownligand
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 449167