N-Cyclopentyl-N-[(2S)-2-methyl-3-sulfanylpropanoyl]glycine | C11H19NO3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)THQ8
FormulaC11H19NO3S
IUPAC InChI Key
ALRGMGVUAWHELZ-MRVPVSSYSA-N
IUPAC InChI
InChI=1S/C11H19NO3S/c1-8(7-16)11(15)12(6-10(13)14)9-4-2-3-5-9/h8-9,16H,2-7H2,1H3,(H,13,14)/t8-/m1/s1
IUPAC Name
Common NameN-Cyclopentyl-N-[(2S)-2-methyl-3-sulfanylpropanoyl]glycine
Canonical SMILES (Daylight)
SC[C@H](C(=O)N(C1CCCC1)CC(=O)O)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID304238
ChemSpider ID28483193
ChEMBL ID 23523
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 5:11:32 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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