(6R)-3-(Acetoxymethyl)-7-(dichloromethylene)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid5,5-dioxide | C11H9Cl2NO7S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9JZS
FormulaC11H9Cl2NO7S
IUPAC InChI Key
ZLZSKFBDQKKTSB-SNVBAGLBSA-N
IUPAC InChI
InChI=1S/C11H9Cl2NO7S/c1-4(15)21-2-5-3-22(19,20)10-6(8(12)13)9(16)14(10)7(5)11(17)18/h10H,2-3H2,1H3,(H,17,18)/t10-/m1/s1
IUPAC Name
(6R)-3-(acetyloxymethyl)-7-(dichloromethylidene)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Common Name(6R)-3-(Acetoxymethyl)-7-(dichloromethylene)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid5,5-dioxide
Canonical SMILES (Daylight)
CC(=O)OCC1=C(C(=O)O)N2[C@H](S(=O)(=O)C1)C(=C(Cl)Cl)C2=O
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID183726
ChemSpider ID8174774
ChEMBL ID 1204649
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 Time28 days, 14:46:44 (hh:mm:ss)

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