N-[(2Z,3R,4R,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-{[(phenylcarbamoyl)oxy]iminotetrahydro-2H-pyran-3-yl]butanamide | C17H23N3O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TIYQ
FormulaC17H23N3O7
IUPAC InChI Key
YTAPPYKBJFDQCC-ALTVCHKUSA-N
IUPAC InChI
InChI=1S/C17H25N3O7/c1-2-6-12(22)19-13-15(24)14(23)11(9-21)26-16(13)20-27-17(25)18-10-7-4-3-5-8-10/h3-5,7-8,11,13-16,20-21,23-24H,2,6,9H2,1H3,(H,18,25)(H,19,22)/t11-,13-,14-,15-,16?/m1/s1
IUPAC Name
Common NameN-[(2Z,3R,4R,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-{[(phenylcarbamoyl)oxy]iminotetrahydro-2H-pyran-3-yl]butanamide
Canonical SMILES (Daylight)
c1ccc(cc1)NC(=O)ON[C@H]1[C@H](NC(=O)CCC)[C@@H](O)[C@H](O)[C@H](O1)CO
Number of atoms50
Net Charge0
Forcefieldmultiple
Molecule ID1592108
ChemSpider ID9683976
ChEMBL ID 255476
PDB hetId NP6
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4:58:30 (hh:mm:ss)

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