PRD_002420

G2S2-oxazoline

Created: 2023-12-14
Last modified:  2024-07-03

PRD_002420 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 8X8G.

Chemical Details

Formal Charge0
Atom Count261
Chiral Atom Count52
Bond Count271
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameG2S2-oxazoline
Systematic Name (OpenEye OEToolkits)(2~{R},4~{S},5~{R},6~{R})-2-[[(2~{R},3~{R},4~{S},5~{R})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-[(2~{R},3~{S},4~{S},5~{S},6~{R})-2-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[[(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-5-(hydroxymethyl)-2-methyl-7-oxidanyl-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]oxazol-1-ium-6-yl]oxy]-4-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(3~{R},4~{S},5~{R},6~{R})-6-[[(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-carboxy-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-oxan-2-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-5-acetamido-2-(hydroxymethyl)-4-oxidanyl-oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-5-acetamido-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid
FormulaC76 H124 N5 O56
Molecular Weight2,003.798
TypeSACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(=O)N[CH]1[CH](O)C[C](OC[CH]2O[CH](O[CH]3[CH](O)[CH](NC(C)=O)[CH](O[CH]3CO)O[CH]4[CH](O)[CH](O)[CH](CO)O[CH]4OC[CH]5O[CH](O[CH]6[CH](O)[CH]7[NH+]=C(C)O[CH]7O[CH]6CO)[CH](O)[CH](O[CH]8O[CH](CO)[CH](O)[CH](O)[CH]8O[CH]9O[CH](CO)[CH](O[CH]%10O[CH](CO[C]%11(C[CH](O)[CH](NC(C)=O)[CH](O%11)[CH](O)[CH](O)CO)C(O)=O)[CH](O)[CH](O)[CH]%10O)[CH](O)[CH]9NC(C)=O)[CH]5O)[CH](O)[CH](O)[CH]2O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O
SMILESOpenEye OEToolkits2.0.7CC1=[NH+]C2C(C(C(OC2O1)CO)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)COC7(CC(C(C(O7)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)OC1C(C(C(C(O1)COC1(CC(C(C(O1)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)O
Canonical SMILESCACTVS3.385 CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]4OC[C@H]5O[C@@H](O[C@H]6[C@H](O)[C@H]7[NH+]=C(C)O[C@H]7O[C@@H]6CO)[C@@H](O)[C@@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]8O[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO[C@@]%11(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O%11)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9NC(C)=O)[C@@H]5O)[C@H](O)[C@@H](O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 CC1=[NH+][C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O1)CO)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)OC6[C@@H]([C@H]([C@H]([C@H](O6)CO[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)O[C@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)OC1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)O