PRD_900017

triacetyl-beta-chitotriose

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

PRD_900017 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 5NJR.

Chemical Details

Formal Charge0
Atom Count84
Chiral Atom Count15
Bond Count86
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

Nametriacetyl-beta-chitotriose
Systematic Name (OpenEye OEToolkits)~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{R},4~{R},5~{S},6~{R}) -3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-oxan-2-yl]oxy-6-(hydroxymethy l)-2,4-bis(oxidanyl)oxan-3-yl]ethanamide
FormulaC24 H41 N3 O16
Molecular Weight627.593
TypeSACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C1(OC(C(C(C1NC(=O)C)O)O)CO)OC3C(C(C(OC2C(C(C(O)OC2CO)NC(C)=O)O)OC3CO)NC(=O)C)O
SMILESCACTVS3.385CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3NC(C)=O)[CH](O)[CH]2NC(C)=O)[CH] 1O
SMILESOpenEye OEToolkits2.0.7CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)NC(=O)C)O
Canonical SMILESCACTVS3.385 CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O )[C@H]2NC(C)=O)[C@@H]1O
Canonical SMILESOpenEye OEToolkits2.0.7 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3 )CO)O)O)NC(=O)C)O)NC(=O)C)O
InChIInChI1.03 InChI=1S/C24H41N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8 (2)32)17(35)16(34)10(4-28)40-23/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/t10-,11-,12-,13-,14-,15-,16- ,17-,18-,19-,20-,21-,22-,23+,24+/m1/s1
InChIKeyInChI1.03 WZZVUHWLNMNWLW-VFCSDQTKSA-N

Drug Info: DrugBank

DrugBank IDDB04194 
NameTriacetylchitotriose
Groups experimental
Synonyms
  • Triacetylchitotriose
  • N,N',N''-triacetyl chitotriose β-anomer
  • β-N,N',N''-triacetylchitotriose
CAS number13319-32-9

Drug Targets

NameTarget SequencePharmacological ActionActions
Lysozyme CMKALIVLGLVLLSVTVQGKVFERCELARTLKRLGMDGYRGISLANWMCLA...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
PubChem 444514
ChEMBL CHEMBL1222017
ChEBI CHEBI:71404