C67H82N14O18S3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeamino acid
Residue Name (RNME)9RMX
FormulaC67H82N14O18S3
IUPAC InChI Key
WMDSUPGXUQOJKM-LJULWTNISA-N
IUPAC InChI
InChI=1S/C67H83N14O18S3/c68-44-34-101-102-35-54(66(98)99)81-62(94)48(27-37-10-5-2-6-11-37)74-57(89)45(12-7-25-71-67(69)70)72-58(90)47(26-36-8-3-1-4-9-36)77-64(96)52(32-82)79-65(97)53(33-100)80-61(93)50(30-40-17-23-43(85)24-18-40)76-63(95)51(31-55(86)87)78-60(92)49(29-39-15-21-42(84)22-16-39)75-59(91)46(73-56(44)88)28-38-13-19-41(83)20-14-38/h1-6,8-11,13-24,44-54,71,82-85,100H,7,12,25-35,68-70H2,(H,72,90)(H,73,88)(H,74,89)(H,75,91)(H,76,95)(H,77,96)(H,78,92)(H,79,97)(H,80,93)(H,81,94)(H,86,87)(H,98,99)/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/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](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CO)Cc1ccccc1)CCCNC(=[NH2])N)Cc1ccccc1)C(=O)O)N)Cc1ccc(cc1)O)Cc1ccc(cc1)O)CC(=O)O)Cc1ccc(cc1)O
Number of atoms184
Net Charge0
Forcefieldmultiple
Molecule ID303835
Visibility Public
Molecule Tags

Format

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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 Time0:50:18 (hh:mm:ss)

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