(5R)-5-(Methoxymethyl)-3-(1-methyl-1H-pyrrol-3-yl)-1,3-oxazolidin-2-one | C10H14N2O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UN7A
FormulaC10H14N2O3
IUPAC InChI Key
SIHXHHRJOGLRQB-SECBINFHSA-N
IUPAC InChI
InChI=1S/C10H14N2O3/c1-11-4-3-8(5-11)12-6-9(7-14-2)15-10(12)13/h3-5,9H,6-7H2,1-2H3/t9-/m1/s1
IUPAC Name
Common Name(5R)-5-(Methoxymethyl)-3-(1-methyl-1H-pyrrol-3-yl)-1,3-oxazolidin-2-one
Canonical SMILES (Daylight)
COC[C@@H]1OC(=O)N(C1)c1ccn(c1)C
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID151398
ChemSpider ID28486555
ChEMBL ID 1939850
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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 Time13:27:26 (hh:mm:ss)

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