C49H58N10O11S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)9Y5A
FormulaC49H58N10O11S
IUPAC InChI Key
QQUFLLVNMFRGNY-OAKHNGAUSA-N
IUPAC InChI
InChI=1S/C49H59N10O11S/c50-49(51)52-21-7-12-34-42(64)54-36(23-29-10-5-2-6-11-29)46(68)59-40(27-71)48(70)57-38(25-31-15-19-33(61)20-16-31)45(67)58-39(26-41(62)63)47(69)56-37(24-30-13-17-32(60)18-14-30)44(66)55-35(43(65)53-34)22-28-8-3-1-4-9-28/h1-6,8-11,13-20,34-40,52,60-61,71H,7,12,21-27,50-51H2,(H,53,65)(H,54,64)(H,55,66)(H,56,69)(H,57,70)(H,58,67)(H,59,68)(H,62,63)/t34-,35-,36-,37-,38-,39-,40-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
SC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)Cc1ccc(cc1)O)CC(=O)O)Cc1ccc(cc1)O)Cc1ccccc1)CCCNC(=[NH2])N)Cc1ccccc1
Number of atoms129
Net Charge0
Forcefieldmultiple
Molecule ID310044
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:

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Data

Current Processing StateCompleted
Total Processing Time0:10:11 (hh:mm:ss)

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