C13H17N5O8S2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)AZR
FormulaC13H17N5O8S2
IUPAC InChI Key
BLYCXBURKLUSND-GEEOIBTQSA-N
IUPAC InChI
InChI=1S/C13H22N5O8S2/c1-6(18-28(23,24)25)7(4-19)15-10(20)9(8-5-27-12(14)16-8)17-26-13(2,3)11(21)22/h4,6-7,18,23-25H,5,14H2,1-3H3,(H,15,20)(H,21,22)/b17-9-/t6-,7+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C[C@H]([C@@H](NS(O)(O)[O-])C)NC(=O)/C(=N\OC(C(=O)[O-])(C)C)/C1=[N]=C(SC1)N
Number of atoms45
Net Charge-2
Forcefieldmultiple
Molecule ID11092
PDB hetId AZR
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 Time18:02:47 (hh:mm:ss)

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Calculated Solvation Free Energy

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