C15H24N4O6S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)X3CR
FormulaC15H24N4O6S2
IUPAC InChI Key
YCBWRBZWMHRCDO-VFZPANTDSA-N
IUPAC InChI
InChI=1S/C15H25N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,18,20H,3-5,17H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1
IUPAC Name
(4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-1-ium-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
Common Name
Canonical SMILES (Daylight)
C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)[O-])S[C@@H]1C[NH2+][C@@H](C1)CN[S+2](=[O-])(=[O-])N)O
Number of atoms51
Net Charge0
Forcefieldmultiple
Molecule ID351271
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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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) 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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:06:03 (hh:mm:ss)

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