C43H60N12O12S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DY2A
FormulaC43H60N12O12S
IUPAC InChI Key
JXPRANRKVSZCBR-UNTOJRABSA-N
IUPAC InChI
InChI=1S/C43H61N12O12S/c1-20(2)10-27-38(62)52-29(12-24-15-44-19-47-24)39(63)51-28(11-23-14-45-26-9-7-6-8-25(23)26)41(65)55-35(21(3)4)43(67)48-22(5)36(60)54-31(17-56)37(61)46-16-33(57)49-32(18-68)42(66)53-30(13-34(58)59)40(64)50-27/h6-9,14,19-22,27-32,35,44-45,56,68H,10-13,15-18H2,1-5H3,(H,46,61)(H,48,67)(H,49,57)(H,50,64)(H,51,63)(H,52,62)(H,53,66)(H,54,60)(H,55,65)(H,58,59)/t22-,27-,28+,29-,30-,31-,32-,35+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
SC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(=O)O)CC(C)C)CC1=[N]=CNC1)Cc1c[nH]c2c1cccc2)C(C)C)C)CO
Number of atoms128
Net Charge0
Forcefieldmultiple
Molecule ID309824
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time0:12:07 (hh:mm:ss)

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