C16H24N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BES
FormulaC16H24N2O4
IUPAC InChI Key
ULXMFIOTJCQGSC-RDBSUJKOSA-N
IUPAC InChI
InChI=1S/C16H25N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9H2,1-2,17H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
IUPAC Name
(2S)-2-[[(2S,3R)-3-azaniumyl-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate
Common Name
Canonical SMILES (Daylight)
O[C@@H]([C@@H](Cc1ccccc1)[NH3+])C(=O)N[C@H](C(=O)[O-])CC(C)C
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID9912
PDB hetId BES
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 Time1 day, 23:28:56 (hh:mm:ss)

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