C30H27N3O10S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)1KKB
FormulaC30H27N3O10S
IUPAC InChI Key
PLDYXYQNBUAILS-ACRUOGEOSA-N
IUPAC InChI
InChI=1S/C30H29N3O10S/c34-23(35)15-21(30(40)41)33-28(38)19(13-17-7-3-1-4-8-17)31-27(37)20(14-18-9-5-2-6-10-18)32-29(39)24(36)26-25-22(16-44-26)42-11-12-43-25/h1-10,16,19-21H,11-15H2,(H,31,37)(H,32,39)(H,33,38)(H,34,35)(H,40,41)/t19-,20-,21-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-]C(=O)C[C@@H](C(=O)[O-])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(=O)c1scc2c1OCCO2)Cc1ccccc1)Cc1ccccc1
Number of atoms71
Net Charge-2
Forcefieldmultiple
Molecule ID701106
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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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 Time3:26:04 (hh:mm:ss)

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