C49H64N12O15S3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)LM1U
FormulaC49H64N12O15S3
IUPAC InChI Key
BRODCFRLXVJRHQ-IWLMWFOOSA-N
IUPAC InChI
InChI=1S/C49H65N12O15S3/c50-30-23-78-79-24-38(48(75)76)61-44(71)34(19-27-10-14-29(64)15-11-27)56-42(69)33(18-26-8-12-28(63)13-9-26)57-45(72)35(20-39(65)66)58-47(74)37(22-77)60-43(70)32(17-25-5-2-1-3-6-25)55-41(68)31(7-4-16-53-49(51)52)54-46(73)36(21-62)59-40(30)67/h1-3,5-6,8-15,30-38,53,62-64,77H,4,7,16-24,50-52H2,(H,54,73)(H,55,68)(H,56,69)(H,57,72)(H,58,74)(H,59,67)(H,60,70)(H,61,71)(H,65,66)(H,75,76)/t30-,31-,32-,33-,34-,35-,36-,37-,38-/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](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(=O)O)Cc1ccc(cc1)O)Cc1ccc(cc1)O)C(=O)O)N)CO)CCCNC(=[NH2])N)Cc1ccccc1
Number of atoms143
Net Charge0
Forcefieldmultiple
Molecule ID306499
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 Time0:26:13 (hh:mm:ss)

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