C17H17N2O6S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)CHKA
FormulaC17H17N2O6S
IUPAC InChI Key
PLCPLXITTDSMSK-INIZCTEOSA-N
IUPAC InChI
InChI=1S/C17H18N2O6S/c1-11(2)16(17(20)21)18-26(24,25)15-9-5-13(6-10-15)12-3-7-14(8-4-12)19(22)23/h3-11,16,18H,1-2H3,(H,20,21)/t16-/m0/s1
IUPAC Name
(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid
Common Name
Canonical SMILES (Daylight)
CC([C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c1ccc(cc1)N(=O)=O)C
Number of atoms43
Net Charge-1
Forcefieldmultiple
Molecule ID1769094
ChEMBL ID 44455
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 Time2:56:46 (hh:mm:ss)

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