(−)-EpothiloneA | C26H40NO6S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)HZSS
FormulaC26H40NO6S
IUPAC InChI Key
XKMXHVSGXCPXCS-KKQRBIROSA-N
IUPAC InChI
InChI=1S/C26H40NO6S/c1-14-8-7-9-19-21(32-19)11-20(15(2)10-18-13-34-17(4)27-18)33-23(29)12-22(28)26(5,6)25(31)16(3)24(14)30/h10,14,16,19-22,24,28,30H,7-9,11-13H2,1-6H3/b15-10+/t14-,16+,19+,20-,21-,22-,24-/m0/s1
IUPAC Name
Common Name(−)-EpothiloneA
Canonical SMILES (Daylight)
O=C1O[C@@H](C[C@@H]2O[C@@H]2CCC[C@@H]([C@@H]([C@H](C(=O)C([C@H](C1)O)(C)C)C)O)C)/C(=C/C1=[N]=C(SC1)C)/C
Number of atoms74
Net Charge1
Forcefieldmultiple
Molecule ID102204
ChemSpider ID395491
ChEMBL ID 329993
PDB hetId EP
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 Time5:44:52 (hh:mm:ss)

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