(8S)-8-[({3-Hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinylmethyl)amino]-7-oxononanoicacid | C17H27N2O8P | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)NAW1
FormulaC17H27N2O8P
IUPAC InChI Key
DMYGLEFIRBJKGL-AMGKYWFPSA-N
IUPAC InChI
InChI=1S/C17H28N2O8P/c1-11(15(20)6-4-3-5-7-16(21)22)19-9-14-13(10-27-28(24,25)26)8-18-12(2)17(14)23/h8,11,13,19,23H,3-7,9-10H2,1-2H3,(H,21,22)(H2,24,25,26)/t11-,13?/m0/s1
IUPAC Name
Common Name(8S)-8-[({3-Hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinylmethyl)amino]-7-oxononanoicacid
Canonical SMILES (Daylight)
OC(=O)CCCCCC(=O)[C@@H](NCC1=C(C=[N]=C([C@@H]1O)C)CO[P+](=O)(O)O)C
Number of atoms55
Net Charge0
Forcefieldmultiple
Molecule ID299217
ChemSpider ID392829
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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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 Time0:03:56 (hh:mm:ss)

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