8LM

2,6-anhydro-3,5-dideoxy-5-[(2-methylpropanoyl)amino]-3-(4-phenyl-1H-1,2,3-triazol-1-yl)-D-glycero-D-galacto-non-2-enoni c acid

Created: 2017-02-15
Last modified:  2020-07-17

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count5
Bond Count61
Aromatic Bond Count11
2D diagram of 8LM
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Chemical Component Summary

Name2,6-anhydro-3,5-dideoxy-5-[(2-methylpropanoyl)amino]-3-(4-phenyl-1H-1,2,3-triazol-1-yl)-D-glycero-D-galacto-non-2-enoni c acid
Systematic Name (OpenEye OEToolkits)(2~{R},3~{R},4~{R})-3-(2-methylpropanoylamino)-4-oxidanyl-5-(4-phenyl-1,2,3-triazol-1-yl)-2-[(1~{R},2~{R})-1,2,3-tris(o xidanyl)propyl]-3,4-dihydro-2~{H}-pyran-6-carboxylic acid
FormulaC21 H26 N4 O8
Molecular Weight462.453
TypeD-SACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C(=O)(NC1C(O)C(=C(C(O)=O)OC1C(C(CO)O)O)n3cc(c2ccccc2)nn3)C(C)C
SMILESCACTVS3.385CC(C)C(=O)N[CH]1[CH](O)C(=C(O[CH]1[CH](O)[CH](O)CO)C(O)=O)n2cc(nn2)c3ccccc3
SMILESOpenEye OEToolkits2.0.6CC(C)C(=O)NC1C(C(=C(OC1C(C(CO)O)O)C(=O)O)n2cc(nn2)c3ccccc3)O
Canonical SMILESCACTVS3.385 CC(C)C(=O)N[C@@H]1[C@@H](O)C(=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O)n2cc(nn2)c3ccccc3
Canonical SMILESOpenEye OEToolkits2.0.6 CC(C)C(=O)N[C@@H]1[C@H](C(=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)n2cc(nn2)c3ccccc3)O
InChIInChI1.03 InChI=1S/C21H26N4O8/c1-10(2)20(30)22-14-17(29)15(19(21(31)32)33-18(14)16(28)13(27)9-26)25-8-12(23-24-25)11-6-4-3-5-7-11/h3-8,10,13-14,16-18,26-29H,9H2,1-2H3,(H,22,30)(H,31,32)/t13-,14-,16-,17-,18-/m1/s1
InChIKeyInChI1.03 HLCFXRXMEMQOHX-RTKZEXODSA-N

Related Resource References

Resource NameReference
PubChem 134611712