N(tau)-Methyl-L-histidine | C7H11N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeamino acid
Residue Name (RNME)TGJL
FormulaC7H11N3O2
IUPAC InChI Key
NINVGPAVBVBCPT-LURJTMIESA-N
IUPAC InChI
InChI=1S/C7H12N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h4,6H,2-3,8H2,1H3,(H,11,12)/t6-/m0/s1
IUPAC Name
Common NameN(tau)-Methyl-L-histidine
Canonical SMILES (Daylight)
CN1CC(=[N]=C1)C[C@@H](C(=O)O)N
Number of atoms23
Net Charge0
Forcefieldmultiple
Molecule ID615250
ChemSpider ID83153
ChEMBL ID 1233327
PDB hetId HIC
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:39:04 (hh:mm:ss)

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