C48H54N10O26S3 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0F7G
FormulaC48H54N10O26S3
IUPAC InChI Key
GNVVTLNKKGCLER-OPKHLUCYSA-N
IUPAC InChI
InChI=1S/C48H54N10O26S3/c1-17(39(73)57-23(47(81)82)13-37(69)70)51-41(75)21(11-35(65)66)55-43(77)19(9-33(61)62)53-31(59)15-49-45(79)29-7-5-27(86-29)25-3-4-26(85-25)28-6-8-30(87-28)46(80)50-16-32(60)54-20(10-34(63)64)44(78)56-22(12-36(67)68)42(76)52-18(2)40(74)58-24(48(83)84)14-38(71)72/h3-8,17-24H,9-16H2,1-2H3,(H,49,79)(H,50,80)(H,51,75)(H,52,76)(H,53,59)(H,54,60)(H,55,77)(H,56,78)(H,57,73)(H,58,74)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,81,82)(H,83,84)/t17-,18-,19-,20-,21-,22-,23-,24-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H](C(=O)N[C@H](C(=O)O)CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)c1ccc(s1)c1ccc(s1)c1ccc(s1)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)C)CC(=O)O)CC(=O)O
Number of atoms141
Net Charge0
Forcefieldmultiple
Molecule ID351168
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

Available charge assignments

OFraMP_ID: 37

OFraMP_hash: 3caeb

Total charge: 0.00 
C1: 0.028
C10: -0.045
C11: -0.193
C12: 0.001
C13: 0.001
C14: 0.001
C15: 0.001
C16: 0.001
C17: 0.001
C18: 0.001
C19: -0.180
C2: -0.161
C20: 0.001
C21: 0.001
C22: 0.001
C23: 0.001
C24: 0.001
C25: 0.001
C26: 0.001
C3: -0.161
C4: 0.028
C5: 0.076
C6: -0.045
C7: -0.193
C8: 0.076
C9: -0.180
CA: 0.001
CA1: 0.001
CA2: 0.001
CA3: 0.001
CA4: 0.001
CA5: 0.052
CA6: 0.001
CA7: 0.001
CB: 0.001
CB1: 0.001
CB2: 0.001
CB3: 0.001
CB4: 0.001
CB5: 0.001
CB6: 0.001
CB7: 0.001
CG: 0.001
CG1: 0.001
CG2: 0.001
CG3: 0.001
CG4: 0.001
CG5: 0.001
H1: 0.001
H10: 0.001
H11: 0.001
H12: 0.001
H13: 0.181
H14: 0.181
H15: 0.130
H16: 0.184
H17: 0.130
H18: 0.184
H19: 0.001
H2: 0.001
H20: 0.001
H21: 0.001
H22: 0.001
H3: 0.001
H4: 0.001
H5: 0.001
H6: 0.001
H7: 0.001
H8: 0.001
H9: 0.001
HA: 0.001
HA1: 0.001
HA2: 0.001
HA3: 0.001
HA4: 0.001
HA5: 0.001
HA6: 0.001
HA7: 0.001
HB1: 0.001
HB11: 0.001
HB12: 0.001
HB13: 0.001
HB14: 0.001
HB15: 0.001
HB16: 0.001
HB17: 0.001
HB2: 0.001
HB21: 0.001
HB22: 0.001
HB23: 0.001
HB24: 0.001
HB25: 0.001
HB26: 0.001
HB27: 0.001
HB3: 0.001
HB31: 0.001
HD1: 0.001
HD11: 0.001
HD12: 0.001
HD13: 0.001
HD14: 0.001
HD15: 0.001
N1: 0.001
N10: 0.001
N2: 0.001
N3: 0.001
N4: 0.001
N5: 0.001
N6: 0.001
N7: 0.001
N8: 0.001
N9: 0.001
O1: 0.001
O10: 0.001
O11: 0.001
O12: 0.001
O2: 0.001
O3: 0.001
O4: 0.001
O5: 0.001
O6: 0.001
O7: 0.001
O8: 0.001
O9: 0.001
OD1: 0.001
OD11: 0.001
OD12: 0.001
OD13: 0.001
OD14: 0.001
OD15: 0.001
OD2: 0.001
OD21: 0.001
OD22: 0.001
OD23: 0.001
OD24: 0.001
OD25: 0.001
OXT: 0.001
OXT1: 0.001
S1: -0.077
S2: -0.067
S3: -0.067
Equivalent atoms within the molecule as predicted by the ATB algorithm. Atom name and unique equivalence class integer code (in brackets) is given for each atom. Node color also maps to the equivalence class.<br>Click to toggle size.

Fig 1. Equivalent atoms within the molecule as predicted by the ATB algorithm. Atom name and unique equivalence class integer code (in brackets) is given for each atom. Node color also maps to the equivalence class.
Click to toggle size.

Coordinate and Topology Files

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 Time0:58:33 (hh:mm:ss)

Conditions of Use

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.

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation