C35H58N7O17P3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)MYA
FormulaC35H58N7O17P3S
IUPAC InChI Key
SJMGRQAXKFTEQS-QSGBVPJFSA-N
IUPAC InChI
InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21,36H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,48,49,50)/t24-,28-,29-,30+,34-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(CO[P@](=O)(O[P@@](=[O-])(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)O)[O-])(C)C)O
Number of atoms121
Net Charge-4
Forcefieldmultiple
Molecule ID9965
PDB hetId MYA
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 days, 12:27:14 (hh:mm:ss)

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Calculated Solvation Free Energy

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