Flavinmononucleotide | C17H21N4O9P | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)JP3F
FormulaC17H21N4O9P
IUPAC InChI Key
BIHZDBJSJPSXQB-CMGMYYOESA-N
IUPAC InChI
InChI=1S/C17H22N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,10-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t10?,11-,12+,14-/m0/s1
IUPAC Name
Common NameFlavinmononucleotide
Canonical SMILES (Daylight)
O[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)CN1[C@@H]2C=C(C)C(=CC2=[N]=C2C1=[N]=[C](=O)NC2=O)C
Number of atoms52
Net Charge0
Forcefieldmultiple
Molecule ID350951
ChemSpider ID559060
ChEMBL ID 1201794
PDB hetId FMN
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

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

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Calculated Solvation Free Energy

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