C72H92N14O17S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)T9MW
FormulaC72H92N14O17S
IUPAC InChI Key
BPUDNVPIJJSFRA-AWJYRLAYSA-N
IUPAC InChI
InChI=1S/C72H93N14O17S/c1-5-40(4)60-71(103)83-56(37-87)68(100)84-57(38-104)69(101)80-52(34-44-20-26-47(89)27-21-44)64(96)81-55(36-58(91)92)67(99)85-59(39(2)3)70(102)82-53(35-45-22-28-48(90)29-23-45)65(97)79-51(33-43-18-24-46(88)25-19-43)63(95)78-50(31-41-13-8-6-9-14-41)62(94)76-49(17-12-30-75-72(73)74)61(93)77-54(66(98)86-60)32-42-15-10-7-11-16-42/h6-11,13-16,18-29,39-40,49-57,59-60,75,87-90,104H,5,12,17,30-38,73-74H2,1-4H3,(H,76,94)(H,77,93)(H,78,95)(H,79,97)(H,80,101)(H,81,96)(H,82,102)(H,83,103)(H,84,100)(H,85,99)(H,86,98)(H,91,92)/t40-,49-,50-,51-,52-,53-,54-,55-,56-,57-,59-,60-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
SC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=[NH2])N)NC(=O)[C@H](Cc2ccccc2)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)C(C)C)Cc1ccc(cc1)O)Cc1ccc(cc1)O)[C@H](CC)C
Number of atoms196
Net Charge0
Forcefieldmultiple
Molecule ID309966
Visibility Public
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Force Field Parameters

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NMR Parameters

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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 Time0:46:20 (hh:mm:ss)

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