2-Methyl-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoicacid | C11H18N2O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)49DJ
FormulaC11H18N2O3S
IUPAC InChI Key
UBBSLIBPXCFHDN-LURQLKTLSA-N
IUPAC InChI
InChI=1S/C11H18N2O3S/c1-6(10(14)15)3-2-4-8-9-7(5-17-8)12-11(16)13-9/h6-9H,2-5H2,1H3,(H,14,15)(H2,12,13,16)/t6-,7-,8+,9-/m1/s1
IUPAC Name
Common Name2-Methyl-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoicacid
Canonical SMILES (Daylight)
O=C1N[C@H]2[C@@H](N1)[C@@H](SC2)CCC[C@H](C(=O)O)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335344
ChemSpider ID167597
ChEMBL ID 1970533
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) 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 Time21:40:02 (hh:mm:ss)

ATB Pipeline Setting

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