N-[(4-Bromophenyl)sulfonyl]-L-leucine | C12H15BrNO4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)428F
FormulaC12H15BrNO4S
IUPAC InChI Key
IBPKNKAQMAGNSR-NSHDSACASA-N
IUPAC InChI
InChI=1S/C12H16BrNO4S/c1-8(2)7-11(12(15)16)14-19(17,18)10-5-3-9(13)4-6-10/h3-6,8,11,14H,7H2,1-2H3,(H,15,16)/t11-/m0/s1
IUPAC Name
(2S)-2-[(4-bromophenyl)sulfonylamino]-4-methylpentanoic acid
Common NameN-[(4-Bromophenyl)sulfonyl]-L-leucine
Canonical SMILES (Daylight)
CC(C[C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)Br)C
Number of atoms34
Net Charge-1
Forcefieldmultiple
Molecule ID320228
ChemSpider ID5307643
Visibility Public
Molecule Tags

Force Field Parameters

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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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) 1000 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.

Angles
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Data

Current Processing StateCompleted
Total Processing Time10:19:47 (hh:mm:ss)

Similar compounds (1-1 of 1)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
320227 C12H16BrNO4S (2S)-2-[(4-bromophen ... 35 0 Processing
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