Dimethyl(2S,2'S)-2,2'-(1,3,4-thiadiazole-2,5-diyldisulfanediyl)dipropanoate | C10H14N2O4S3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)VAFE
FormulaC10H14N2O4S3
IUPAC InChI Key
AUGFICWNEFPLAO-WDSKDSINSA-N
IUPAC InChI
InChI=1S/C10H14N2O4S3/c1-5(7(13)15-3)17-9-11-12-10(19-9)18-6(2)8(14)16-4/h5-6H,1-4H3/t5-,6-/m0/s1
IUPAC Name
methyl (2S)-2-[[5-[(2S)-1-methoxy-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
Common NameDimethyl(2S,2'S)-2,2'-(1,3,4-thiadiazole-2,5-diyldisulfanediyl)dipropanoate
Canonical SMILES (Daylight)
COC(=O)[C@@H](Sc1nnc(s1)S[C@H](C(=O)OC)C)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID247940
ChemSpider ID1459658
ChEMBL ID 1570230
Visibility Public
Molecule Tags

Force Field Parameters

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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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) >500 500 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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Dihedrals

Data

Current Processing StateCompleted
Total Processing Time21:54:09 (hh:mm:ss)

ATB Pipeline Setting

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