C58H66N8O6S2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeamino acid
Residue Name (RNME)V051
FormulaC58H66N8O6S2
IUPAC InChI Key
JZGGVUGYXKYYMK-UYVQAEDUSA-N
IUPAC InChI
InChI=1S/C58H66N8O6S2/c59-31-3-1-15-45(63-49(67)17-7-9-35-19-21-41-25-23-37-11-5-13-39-27-29-43(35)53(41)51(37)39)57(71)65-47(55(61)69)33-73-74-34-48(56(62)70)66-58(72)46(16-2-4-32-60)64-50(68)18-8-10-36-20-22-42-26-24-38-12-6-14-40-28-30-44(36)54(42)52(38)40/h5-6,11-14,19-30,45-48H,1-4,7-10,15-18,31-34,59-60H2,(H2,61,69)(H2,62,70)(H,63,67)(H,64,68)(H,65,71)(H,66,72)/t45-,46-,47+,48+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCCCC[C@H](C(=O)N[C@H](C(=O)N)CSSC[C@@H](C(=O)N)NC(=O)[C@H](NC(=O)CCCc1ccc2c3c1ccc1c3c(cc2)ccc1)CCCCN)NC(=O)CCCc1ccc2c3c1ccc1c3c(cc2)ccc1
Number of atoms140
Net Charge0
Forcefieldmultiple
Molecule ID335896
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 Time0:44:22 (hh:mm:ss)

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