(1R,3S,5S,8R)-8-Hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylicacid | C10H10O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Z64Z
FormulaC10H10O6
IUPAC InChI Key
KRZHNRULRHECRF-JQCUSGDOSA-N
IUPAC InChI
InChI=1S/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)/t5-,6-,7+,10+/m1/s1
IUPAC Name
(1S,4R,5R,7S)-4-hydroxy-6-oxabicyclo[3.3.1]non-2-ene-1,7-dicarboxylic acid
Common Name(1R,3S,5S,8R)-8-Hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylicacid
Canonical SMILES (Daylight)
O[C@@H]1C=C[C@@]2(C[C@H]1O[C@@H](C2)C(=O)O)C(=O)O
Number of atoms26
Net Charge-2
Forcefieldmultiple
Molecule ID255144
ChemSpider ID392988
ChEMBL ID 197577
PDB hetId TSA
Visibility Public
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Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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) 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 Time12:42:08 (hh:mm:ss)

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