C29H30N4O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeamino acid
Residue Name (RNME)T99B
FormulaC29H30N4O5
IUPAC InChI Key
IPVPGAADZXRZSH-RNXOBYDBSA-N
IUPAC InChI
InChI=1S/C29H30N4O5/c30-23(14-18-6-2-1-3-7-18)27(35)32-25(15-19-10-12-21(34)13-11-19)28(36)33-26(29(37)38)16-20-17-31-24-9-5-4-8-22(20)24/h1-13,17,23,25-26,31,34H,14-16,30H2,(H,32,35)(H,33,36)(H,37,38)/t23-,25-,26-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Oc1ccc(cc1)C[C@@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1ccccc1)N
Number of atoms68
Net Charge0
Forcefieldmultiple
Molecule ID309919
Visibility Public
Molecule Tags

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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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 Time0:04:08 (hh:mm:ss)

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