C37H59N11O18S3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeamino acid
Residue Name (RNME)8R1S
FormulaC37H59N11O18S3
IUPAC InChI Key
KTGSLMZSYDJPBW-NFZMJYKASA-N
IUPAC InChI
InChI=1S/C37H59N11O18S3/c1-14(2)27-35(63)45-21(11-67)34(62)44-20(10-50)33(61)42-18(6-26(55)56)31(59)40-8-24(52)48-28(15(3)4)36(64)46-22(37(65)66)13-69-68-12-16(38)29(57)43-19(9-49)32(60)41-17(5-25(53)54)30(58)39-7-23(51)47-27/h14-22,27-28,49-50,67H,5-13,38H2,1-4H3,(H,39,58)(H,40,59)(H,41,60)(H,42,61)(H,43,57)(H,44,62)(H,45,63)(H,46,64)(H,47,51)(H,48,52)(H,53,54)(H,55,56)(H,65,66)/t16-,17-,18-,19-,20-,21-,22-,27-,28-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
SC[C@@H]1NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CO)CC(=O)O)C(C)C)C(=O)O)C(C)C
Number of atoms128
Net Charge0
Forcefieldmultiple
Molecule ID303836
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time0:26:09 (hh:mm:ss)

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