2-Amino-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranose | C18H35N3O13 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RFGC
FormulaC18H35N3O13
IUPAC InChI Key
RQFQJYYMBWVMQG-IXDPLRRUSA-N
IUPAC InChI
InChI=1S/C18H35N3O13/c19-7-12(27)14(5(2-23)30-16(7)29)33-18-9(21)13(28)15(6(3-24)32-18)34-17-8(20)11(26)10(25)4(1-22)31-17/h4-18,22-29H,1-3,19-21H2/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1
IUPAC Name
(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
Common Name2-Amino-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranose
Canonical SMILES (Daylight)
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)N)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O)O)N
Number of atoms69
Net Charge0
Forcefieldmultiple
Molecule ID714668
Tautomer Group IDNone
ChemSpider ID2342878
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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:

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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time0:13:24 (hh:mm:ss)

Other conformers for this molecule (1-16 of 16)

The highlighted row is the currently viewed molecule with the following conditions:
Green: the current molecule has the lowest QM energy in the set.
Yellow: the current molecule is within 2 kJ.mol-1 of the minimum energy.
Red: the current molecule is above 2 kJ.mol-1 of the minimum energy.

Compare All Topologies (16)RMSD Matrix (16)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1) >
Compare 
23001 C18H35N3O13 (2R,3S,4R,5R,6S)-5-a ... 69 0 ATB N/A Compare with
479405 C18H35N3O13 (2R,3S,4R,5R,6S)-5-a ... 69 0 ATB N/A Compare with
704457 C18H35N3O13 (2R,3S,4R,5R,6S)-5-a ... 69 0 ATB N/A Compare with
704472 C18H35N3O13 (2R,3S,4R,5R,6S)-5-a ... 69 0 ATB N/A Compare with
704473 C18H35N3O13 (2R,3S,4R,5R,6S)-5-a ... 69 0 ATB N/A Compare with
704474 C18H35N3O13 (2R,3S,4R,5R,6S)-5-a ... 69 0 ATB N/A Compare with
704475 C18H35N3O13 (2R,3S,4R,5R,6S)-5-a ... 69 0 ATB N/A Compare with
704489 C18H35N3O13 (2R,3S,4R,5R,6S)-5-a ... 69 0 ATB N/A Compare with
704491 C18H35N3O13 (2R,3S,4R,5R,6S)-5-a ... 69 0 ATB N/A Compare with
704493 C18H35N3O13 (2R,3S,4R,5R,6S)-5-a ... 69 0 ATB N/A Compare with
704494 C18H35N3O13 (2R,3S,4R,5R,6S)-5-a ... 69 0 ATB N/A Compare with
704496 C18H35N3O13 (2R,3S,4R,5R,6S)-5-a ... 69 0 ATB N/A Compare with
714668 C18H35N3O13 (2R,3S,4R,5R,6S)-5-a ... 69 0 ATB N/A Compare with
714671 C18H35N3O13 (2R,3S,4R,5R,6S)-5-a ... 69 0 ATB N/A Compare with
714674 C18H35N3O13 (2R,3S,4R,5R,6S)-5-a ... 69 0 ATB N/A Compare with
714676 C18H35N3O13 (2R,3S,4R,5R,6S)-5-a ... 69 0 ATB N/A Compare with
Previous Page Next Page

Similar compounds (1-15 of 15)

Molid > Formula  Iupac  Atoms  Charge  Curation 
23001 C18H35N3O13 (2R,3S,4R,5R,6S)-5-a ... 69 0 ATB
479405 C18H35N3O13 (2R,3S,4R,5R,6S)-5-a ... 69 0 ATB
704457 C18H35N3O13 (2R,3S,4R,5R,6S)-5-a ... 69 0 ATB
704472 C18H35N3O13 (2R,3S,4R,5R,6S)-5-a ... 69 0 ATB
704473 C18H35N3O13 (2R,3S,4R,5R,6S)-5-a ... 69 0 ATB
704474 C18H35N3O13 (2R,3S,4R,5R,6S)-5-a ... 69 0 ATB
704475 C18H35N3O13 (2R,3S,4R,5R,6S)-5-a ... 69 0 ATB
704489 C18H35N3O13 (2R,3S,4R,5R,6S)-5-a ... 69 0 ATB
704491 C18H35N3O13 (2R,3S,4R,5R,6S)-5-a ... 69 0 ATB
704493 C18H35N3O13 (2R,3S,4R,5R,6S)-5-a ... 69 0 ATB
704494 C18H35N3O13 (2R,3S,4R,5R,6S)-5-a ... 69 0 ATB
704496 C18H35N3O13 (2R,3S,4R,5R,6S)-5-a ... 69 0 ATB
714671 C18H35N3O13 (2R,3S,4R,5R,6S)-5-a ... 69 0 ATB
714674 C18H35N3O13 (2R,3S,4R,5R,6S)-5-a ... 69 0 ATB
714676 C18H35N3O13 (2R,3S,4R,5R,6S)-5-a ... 69 0 ATB
Previous Page Next Page

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation