(2S)-2-{[3-(3-Pyridinyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylbutanoicacid | C14H13N5O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RS0B
FormulaC14H13N5O2S
IUPAC InChI Key
XSCGJKJPYSHYSL-AXDSSHIGSA-N
IUPAC InChI
InChI=1S/C14H14N5O2S/c1-2-10(14(20)21)22-12-6-5-11-16-17-13(19(11)18-12)9-4-3-7-15-8-9/h3-10H,2H2,1H3,(H,20,21)/t9?,10-/m0/s1
IUPAC Name
Common Name(2S)-2-{[3-(3-Pyridinyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylbutanoicacid
Canonical SMILES (Daylight)
OC(=O)[C@@H](Sc1nn2c(nnc2[C@H]2C=CC=[N]=C2)cc1)CC
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID326218
ChemSpider ID5527346
ChEMBL ID 1490578
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 Time1 day, 20:49:22 (hh:mm:ss)

ATB Pipeline Setting

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