(8S)-7-[(2S)-2-methyl-3-sulfanyl-propanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylicacid | C11H17NO5S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)O1Q6
FormulaC11H17NO5S
IUPAC InChI Key
WZYLTUQKAOLMCA-SFYZADRCSA-N
IUPAC InChI
InChI=1S/C11H17NO5S/c1-7(5-18)9(13)12-6-11(16-2-3-17-11)4-8(12)10(14)15/h7-8,18H,2-6H2,1H3,(H,14,15)/t7-,8+/m1/s1
IUPAC Name
Common Name(8S)-7-[(2S)-2-methyl-3-sulfanyl-propanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylicacid
Canonical SMILES (Daylight)
SC[C@H](C(=O)N1CC2(OCCO2)C[C@H]1C(=O)O)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303889
ChemSpider ID23114695
ChEMBL ID 279566
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, 11:52:13 (hh:mm:ss)

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