Isopropyl2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enopyranosiduronicacid | C11H16NO6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PHBS
FormulaC11H16NO6
IUPAC InChI Key
QWEIYNCSFWAONZ-JVUFJMBOSA-N
IUPAC InChI
InChI=1S/C11H17NO6/c1-5(2)17-11-9(12-6(3)13)7(14)4-8(18-11)10(15)16/h4-5,7,9,11,14H,1-3H3,(H,12,13)(H,15,16)/t7-,9+,11+/m0/s1
IUPAC Name
(4S,5R,6R)-5-acetamido-4-hydroxy-6-propan-2-yloxy-5,6-dihydro-4H-pyran-2-carboxylic acid
Common NameIsopropyl2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enopyranosiduronicacid
Canonical SMILES (Daylight)
CC(O[C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)C
Number of atoms34
Net Charge-1
Forcefieldmultiple
Molecule ID306480
ChemSpider ID8282127
ChEMBL ID 63465
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time27 days, 10:33:38 (hh:mm:ss)

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