C10H19NO5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)7EZS
FormulaC10H19NO5
IUPAC InChI Key
SBBDHANTMHIRGW-QMMMGPOBSA-N
IUPAC InChI
InChI=1S/C10H19NO5/c1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14/h8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14)/t8-/m0/s1
IUPAC Name
4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoic acid
Common Name
Canonical SMILES (Daylight)
OCC([C@H](C(=O)NCCCC(=O)O)O)(C)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID338121
ChEMBL ID 2110783
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 Time16:24:25 (hh:mm:ss)

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