C11H14BrN5O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)1COO
FormulaC11H14BrN5O3
IUPAC InChI Key
PIBNYABNVKCEPE-AJPXHITESA-N
IUPAC InChI
InChI=1S/C11H15BrN5O3/c12-4-2-17(10-6(4)9(14)15-3-16-10)11-8(19)7(18)5(1-13)20-11/h2-3,5-8,11,18-19H,1,13-14H2/t5-,6?,7-,8-,11-/m1/s1
IUPAC Name
(2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[3,2-e]pyrimidin-7-yl)-5-(aminomethyl)oxolane-3,4-diol
Common Name
Canonical SMILES (Daylight)
NC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2=[C](=[N]=[CH]=[N]=c12)N)Br
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID267227
ChEMBL ID 99707
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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Calculated Solvation Free Energy

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