PRD_900080

TMG-chitotriomycin

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

PRD_900080 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3VTR.

Chemical Details

Formal Charge0
Atom Count116
Chiral Atom Count20
Bond Count119
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameTMG-chitotriomycin
Systematic Name (OpenEye OEToolkits)[(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-ac etamido-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido-2-(hydroxymethyl)-4,6-bis(oxidanyl)oxan-3-yl]oxy-2-(hydroxymethyl )-4-oxidanyl-oxan-3-yl]oxy-2-(hydroxymethyl)-4-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]-trim ethyl-azanium
FormulaC33 H59 N4 O20
Molecular Weight831.836
TypeSACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C1(OC(C(C(C1NC(=O)C)O)OC2C(C(C(C(CO)O2)OC3OC(C(C(C3NC(C)=O)O)OC4OC(C(C(C4[N+](C)(C)C)O)O)CO)CO)O)NC(C)=O)CO)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]4O[CH](CO)[CH](O)[CH](O)[CH]4[N+](C)(C)C) [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)OC4C(C(C(C(O4)CO)O)O)[N+](C)(C)C)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]4O[C@H](CO)[C@@H](O)[C@H ](O)[C@H]4[N+](C)(C)C)[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[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)[N+](C)(C)C)O)NC(=O)C)O)NC(=O)C)O
InChIInChI1.03 InChI=1S/C33H58N4O20/c1-11(42)34-18-23(46)27(15(8-39)51-30(18)50)55-31-19(35-12(2)43)24(47)28(16(9-40)53-31)56-32-20(36 -13(3)44)25(48)29(17(10-41)54-32)57-33-21(37(4,5)6)26(49)22(45)14(7-38)52-33/h14-33,38-41,45-50H,7-10H2,1-6H3,(H2-,34,35 ,36,42,43,44)/p+1/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+/m1/s1
InChIKeyInChI1.03 WQUCMKJYZLSZGP-NDKNBMRYSA-O

Related Resource References

Resource NameReference
PubChem 70680430