OZS

N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(trifluoromethyl)imidazol-1-yl]oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide

Created:2010-10-10
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count4
Bond Count52
Aromatic Bond Count11
2D diagram of OZS

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Chemical Component Summary

NameN-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(trifluoromethyl)imidazol-1-yl]oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide
Systematic Name (OpenEye OEToolkits)N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(trifluoromethyl)imidazol-1-yl]oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide
FormulaC18 H17 F3 N4 O8
Molecular Weight474.345
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01[O-][N+](=O)c1cc(c(O)c(O)c1)C(=O)NC/C=C/C3OC(n2cnc(c2)C(F)(F)F)C(O)C3O
SMILESCACTVS3.370O[CH]1[CH](O)[CH](O[CH]1C=CCNC(=O)c2cc(cc(O)c2O)[N+]([O-])=O)n3cnc(c3)C(F)(F)F
SMILESOpenEye OEToolkits1.7.0c1c(cc(c(c1C(=O)NCC=CC2C(C(C(O2)n3cc(nc3)C(F)(F)F)O)O)O)O)[N+](=O)[O-]
Canonical SMILESCACTVS3.370 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1\C=C\CNC(=O)c2cc(cc(O)c2O)[N+]([O-])=O)n3cnc(c3)C(F)(F)F
Canonical SMILESOpenEye OEToolkits1.7.0 c1c(cc(c(c1C(=O)NC/C=C/[C@@H]2[C@H]([C@H]([C@@H](O2)n3cc(nc3)C(F)(F)F)O)O)O)O)[N+](=O)[O-]
InChIInChI1.03 InChI=1S/C18H17F3N4O8/c19-18(20,21)12-6-24(7-23-12)17-15(29)14(28)11(33-17)2-1-3-22-16(30)9-4-8(25(31)32)5-10(26)13(9)27/h1-2,4-7,11,14-15,17,26-29H,3H2,(H,22,30)/b2-1+/t11-,14-,15-,17-/m1/s1
InChIKeyInChI1.03 VZQNYKXXPHSQLJ-LWULHLCXSA-N

Related Resource References

Resource NameReference
PubChem 50919276