C46H69N19O15 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeamino acid
Residue Name (RNME)J0IJ
FormulaC46H69N19O15
IUPAC InChI Key
DYHVOJFPRWLBNH-NKUAWCNTSA-N
IUPAC InChI
InChI=1S/C46H72N19O15/c1-22(2)38(64-33(68)10-47)46(80)63-31(18-66)43(77)54-15-35(70)60-28(7-24-11-49-19-56-24)40(74)52-14-34(69)59-27(5-6-32(48)67)44(78)61-29(8-25-12-50-20-57-25)41(75)53-16-36(71)65-39(23(3)4)45(79)62-30(9-26-13-51-21-58-26)42(76)55-17-37(72)73/h11-13,19-31,38-39,56-58,66H,5-10,14-18,47H2,1-4H3,(H2,48,67)(H,52,74)(H,53,75)(H,54,77)(H,55,76)(H,59,69)(H,60,70)(H,61,78)(H,62,79)(H,63,80)(H,64,68)(H,65,71)(H,72,73)/t24?,25?,26?,27-,28-,29-,30-,31-,38-,39-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)C[C@@H]1NC=[N]=C1)C(C)C)C[C@@H]1NC=[N]=C1)CCC(=O)N)C[C@@H]1NC=[N]=C1)CO)C(C)C
Number of atoms149
Net Charge0
Forcefieldmultiple
Molecule ID539701
Visibility Public
Molecule Tags

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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
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Current Processing StateCompleted
Total Processing Time1:06:07 (hh:mm:ss)

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