L-gamma-Glutamyl-S-(4-nitrobenzyl)-D-cysteinylglycine | C17H22N4O8S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)07RV
FormulaC17H22N4O8S
IUPAC InChI Key
OAWORKDPTSAMBZ-QWHCGFSZSA-N
IUPAC InChI
InChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t12-,13+/m0/s1
IUPAC Name
Common NameL-gamma-Glutamyl-S-(4-nitrobenzyl)-D-cysteinylglycine
Canonical SMILES (Daylight)
O=C(N[C@@H](C(=O)NCC(=O)O)CSCc1ccc(cc1)[N+](=O)=[O-])CC[C@@H](C(=O)O)N
Number of atoms52
Net Charge0
Forcefieldmultiple
Molecule ID25501
ChemSpider ID26330081
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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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 Time2:50:11 (hh:mm:ss)

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Calculated Solvation Free Energy

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