621/PRD_000971

N-ACETYLGLYCYL-N-[(3S)-1-HYDROXY-5-METHYL-2-OXOHEXAN-3-YL]-L-SERINAMIDE

Created: 2010-12-02
Last modified:  2024-09-27

621/PRD_000971 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3PA8.

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count2
Bond Count47
Aromatic Bond Count0
2D diagram of 621
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Chemical Component Summary

NameN-ACETYLGLYCYL-N-[(3S)-1-HYDROXY-5-METHYL-2-OXOHEXAN-3-YL]-L-SERINAMIDE
Systematic Name (OpenEye OEToolkits)(2S)-2-(2-acetamidoethanoylamino)-3-hydroxy-N-[(3S)-1-hydroxy-5-methyl-2-oxo-hexan-3-yl]propanamide
FormulaC14 H25 N3 O6
Molecular Weight331.365
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(C(=O)CO)CC(C)C)C(NC(=O)CNC(=O)C)CO
SMILESCACTVS3.370CC(C)C[CH](NC(=O)[CH](CO)NC(=O)CNC(C)=O)C(=O)CO
SMILESOpenEye OEToolkits1.7.0CC(C)CC(C(=O)CO)NC(=O)C(CO)NC(=O)CNC(=O)C
Canonical SMILESCACTVS3.370 CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)CNC(C)=O)C(=O)CO
Canonical SMILESOpenEye OEToolkits1.7.0 CC(C)C[C@@H](C(=O)CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)C
InChIInChI1.03 InChI=1S/C14H25N3O6/c1-8(2)4-10(12(21)7-19)17-14(23)11(6-18)16-13(22)5-15-9(3)20/h8,10-11,18-19H,4-7H2,1-3H3,(H,15,20)(H,16,22)(H,17,23)/t10-,11-/m0/s1
InChIKeyInChI1.03 XARLKHLSACMNTN-QWRGUYRKSA-N

Related Resource References

Resource NameReference
PubChem 49866545