C17H15N2O8S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LRNQ
FormulaC17H15N2O8S
IUPAC InChI Key
URTAQPFZNFNGDH-CYBMUJFWSA-N
IUPAC InChI
InChI=1S/C17H16N2O8S/c20-17(21)10-13(12-3-1-2-4-14(12)19(22)23)18-28(24,25)11-5-6-15-16(9-11)27-8-7-26-15/h1-6,9,13,18H,7-8,10H2,(H,20,21)/t13-/m1/s1
IUPAC Name
(3R)-3-(2,3-dihydro-1,4-benzodioxin-7-ylsulfonylamino)-3-(2-nitrophenyl)propanoic acid
Common Name
Canonical SMILES (Daylight)
OC(=O)C[C@H](c1ccccc1N(=O)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2
Number of atoms43
Net Charge-1
Forcefieldmultiple
Molecule ID1805082
ChEMBL ID 1592296
Visibility Public
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1H NMR Spectrum

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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 Time6:16:09 (hh:mm:ss)

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