C84/PRD_002484

Agrocin 84 (beta-D-glucopyranose form)

Created: 2014-04-02
Last modified:  2023-02-15

C84/PRD_002484 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4ZEC.

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Chemical Details

Formal Charge0
Atom Count79
Chiral Atom Count10
Bond Count82
Aromatic Bond Count10
2D diagram of C84
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Chemical Component Summary

NameAgrocin 84 (beta-D-glucopyranose form)
SynonymsAgrocin 84 (beta-D-glucopyranose form)
Systematic Name (OpenEye OEToolkits)[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]oxy-~{N}-[9-[(2~{R},3~{S},5~{R})-5-[[[(2~{R},3~{S})-4-methyl-2,3-bis(oxidanyl)pentanoyl]amino]-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]purin-6-yl]phosphonamidic acid
FormulaC21 H34 N6 O16 P2
Molecular Weight688.473
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(C)[CH](O)[CH](O)C(=O)N[P](O)(=O)O[CH]1C[CH](O)[CH](O1)n2cnc3c(N[P](O)(=O)O[CH]4[CH](O)O[CH](CO)[CH](O)[CH]4O)ncnc23
SMILESOpenEye OEToolkits2.0.7CC(C)C(C(C(=O)NP(=O)(O)OC1CC(C(O1)n2cnc3c2ncnc3NP(=O)(O)OC4C(C(C(OC4O)CO)O)O)O)O)O
Canonical SMILESCACTVS3.385 CC(C)[C@H](O)[C@@H](O)C(=O)N[P](O)(=O)O[C@@H]1C[C@H](O)[C@@H](O1)n2cnc3c(N[P](O)(=O)O[C@H]4[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]4O)ncnc23
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)[C@@H]([C@H](C(=O)NP(=O)(O)O[C@@H]1C[C@@H]([C@@H](O1)n2cnc3c2ncnc3NP(=O)(O)O[C@@H]4[C@H]([C@@H]([C@H](O[C@H]4O)CO)O)O)O)O)O
InChIInChI1.06 InChI=1S/C21H34N6O16P2/c1-7(2)12(30)15(33)19(34)26-45(38,39)42-10-3-8(29)20(41-10)27-6-24-11-17(22-5-23-18(11)27)25-44(36,37)43-16-14(32)13(31)9(4-28)40-21(16)35/h5-10,12-16,20-21,28-33,35H,3-4H2,1-2H3,(H2,26,34,38,39)(H2,22,23,25,36,37)/t8-,9+,10+,12-,13+,14-,15+,16+,20+,21+/m0/s1
InChIKeyInChI1.06 KOMSNTWZRZGGEF-AIJJVVIGSA-N

Related Resource References

Resource NameReference
PubChem 166607328