C55H63N12O14S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)TZM9
FormulaC55H63N12O14S
IUPAC InChI Key
KZVPICPIALGOAU-BJMDGMHDSA-N
IUPAC InChI
InChI=1S/C55H65N12O14S/c56-38(19-29-5-11-34(69)12-6-29)48(73)67-46(27-82)54(79)66-45(26-68)53(78)64-43(22-32-24-59-39-4-2-1-3-37(32)39)52(77)61-40(17-18-47(57)72)49(74)62-41(20-30-7-13-35(70)14-8-30)50(75)63-42(21-31-9-15-36(71)16-10-31)51(76)65-44(55(80)81)23-33-25-58-28-60-33/h1-16,24,28,38,40-46,58-59,68-71,82H,17-23,25-27,56H2,(H2,57,72)(H,61,77)(H,62,74)(H,63,75)(H,64,78)(H,65,76)(H,66,79)(H,67,73)(H,80,81)/t38-,40-,41-,42-,43-,44-,45-,46-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC1=[N]=CNC1)Cc1ccc(cc1)O)Cc1ccc(cc1)O)CCC(=O)N)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)CS
Number of atoms145
Net Charge-1
Forcefieldmultiple
Molecule ID607088
Visibility Public
Molecule Tags

Format

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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 Time0:37:06 (hh:mm:ss)

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