(2R)-1-(Cyclopentylamino)-1-oxo-2-propanyl2-furoate | C13H17NO4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)9ZKZ
FormulaC13H17NO4
IUPAC InChI Key
STKCBAHSBGAFSA-SECBINFHSA-N
IUPAC InChI
InChI=1S/C13H17NO4/c1-9(12(15)14-10-5-2-3-6-10)18-13(16)11-7-4-8-17-11/h4,7-10H,2-3,5-6H2,1H3,(H,14,15)/t9-/m1/s1
IUPAC Name
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] furan-2-carboxylate
Common Name(2R)-1-(Cyclopentylamino)-1-oxo-2-propanyl2-furoate
Canonical SMILES (Daylight)
C[C@@H](OC(=O)c1occc1)C(=O)NC1CCCC1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323666
ChemSpider ID1212602
ChEMBL ID 1415116
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 Time1 day, 4:13:08 (hh:mm:ss)

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