C16H24N4O3S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CAZX
FormulaC16H24N4O3S
IUPAC InChI Key
KMWWIPJCECUZFY-XSUJLISDSA-N
IUPAC InChI
InChI=1S/C16H24N4O3S/c17-13(21)11-9-24-12-4-6-16(15(23)20(11)12)5-2-8-19(16)14(22)10-3-1-7-18-10/h10-12,18H,1-9H2,(H2,17,21)/t10-,11+,12+,16+/m0/s1
IUPAC Name
(3S,6R,8aR)-5-oxo-1'-[(2S)-pyrrolidine-2-carbonyl]spiro[3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[2,3-f]pyridine-6,2'-pyrrolidine]-3-carboxamide
Common Name
Canonical SMILES (Daylight)
NC(=O)[C@H]1CS[C@H]2N1C(=O)[C@]1(CC2)CCCN1C(=O)[C@@H]1CCCN1
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2048711
ChEMBL ID 156651
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 Time3:36:05 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use