5-Oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoicacid | C7H8N3O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3HJA
FormulaC7H8N3O3S
IUPAC InChI Key
KQBDWVKXBXRZIC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C7H9N3O3S/c11-5(2-1-3-6(12)13)9-7-10-8-4-14-7/h4H,1-3H2,(H,12,13)(H,9,10,11)
IUPAC Name
5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid
Common Name5-Oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoicacid
Canonical SMILES (Daylight)
OC(=O)CCCC(=O)Nc1nncs1
Number of atoms22
Net Charge-1
Forcefieldmultiple
Molecule ID79167
ChemSpider ID2394514
ChEMBL ID 1565039
Visibility Public
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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
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Current Processing StateCompleted
Total Processing Time1:40:23 (hh:mm:ss)

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