PRD_000468

Allosamidin

Created:2012-02-08
Last modified:  2022-03-03

PRD_000468 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1LLO.

Chemical Details

Formal Charge0
Atom Count85
Chiral Atom Count15
Bond Count88
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameAllosamidin
Systematic Name (OpenEye OEToolkits)~{N}-[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-[[(3~{a}~{R},4~{R},5~{R},6~{S},6~{a}~{S})-2-(dimethylamino)-6-(hydroxymethyl)-4-oxidanyl-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-cyclopenta[d][1,3]oxazol-5-yl]oxy]-5-acetamido-2-(hydroxymethyl)-4-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]ethanamide
FormulaC25 H42 N4 O14
Molecular Weight622.619
TypeSACCHARIDE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CN(C)C1=N[CH]2[CH](O)[CH](O[CH]3O[CH](CO)[CH](O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4NC(C)=O)[CH](O)[CH]3NC(C)=O)[CH](CO)[CH]2O1
SMILESOpenEye OEToolkits2.0.7CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2O)NC(=O)C)OC3C(C4C(C3O)N=C(O4)N(C)C)CO)CO)CO)O)O
Canonical SMILESCACTVS3.385 CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H]3NC(C)=O)[C@@H](CO)[C@@H]2O1
Canonical SMILESOpenEye OEToolkits2.0.7 CC(=O)N[C@@H]1[C@@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@@H]2O)NC(=O)C)O[C@@H]3[C@H]([C@H]4[C@@H]([C@H]3O)N=C(O4)N(C)C)CO)CO)CO)O)O
InChIInChI1.06 InChI=1S/C25H42N4O14/c1-8(33)26-14-17(36)16(35)11(6-31)39-23(14)42-22-12(7-32)40-24(15(19(22)38)27-9(2)34)41-21-10(5-30)20-13(18(21)37)28-25(43-20)29(3)4/h10-24,30-32,35-38H,5-7H2,1-4H3,(H,26,33)(H,27,34)/t10-,11+,12+,13+,14+,15+,16+,17-,18+,19-,20-,21+,22+,23-,24-/m0/s1
InChIKeyInChI1.06 MDWNFWDBQGOKNZ-XYUDZHFQSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB04628 
NameAllosamidin
Groups experimental
DescriptionAllosamidin exhibits extremely potent inhibitory activity against chitinases from a number of sources, particularly from <i>Candida albicans</i>, and can be utilized as potent antifungal agent.
SynonymsAllosamidin
Categories
  • Agrochemicals
  • Amino Sugars
  • Carbohydrates
  • Chitinases, antagonists & inhibitors
  • Compounds used in a research, industrial, or household setting
CAS number103782-08-7

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
Chitinase BMSTRKAVIGYYFIPTNQINNYTETDTSVVPFPVSNITPAKAKQLTHINFS...unknown
Chitinase AMRKFNKPLLALLIGSTLCSAAQAAAPGKPTIAWGNTKFAIVEVDQAATAY...unknown
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
Pharos CHEMBL1230997
PubChem 119339
ChEMBL CHEMBL1230997