C₁₀H₁₂N₅O₁₄P₃ | MD Topology | NMR | X-Ray

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Molecule Information


Molecule Type	nucleic acid
Residue Name (RNME)	GTP
Formula	C₁₀H₁₂N₅O₁₄P₃
IUPAC InChI Key	YWEYIYDMHSLSIL-UUOKFMHZSA-N
IUPAC InChI	InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1,11H2,(H,14,18)(H,22,23)(H,24,25)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)	O[C@@H]1[C@@H](CO[P@](=[O-])(O[P@](=[O-])(O[P@@](=O)(O)[O-])O)O)O[C@H]([C@@H]1O)N1C=[N]=C2C1=[N]=C(N)NC2=O
Number of atoms	44
Net Charge	-4
Forcefield	multiple
Molecule ID	76
PDB hetId	GTP
Visibility	Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

¹H NMR Spectrum

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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)		1000	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 State	Completed
Total Processing Time	1 day, 13:46:06 (hh:mm:ss)

Other conformers for this molecule (1-51 of 51)

Compare All Topologies (52)RMSD Matrix (52)

Molid	Formula	Iupac	Common Name	Atoms	Charge	Date	Curation	Visibility	Δ Qm Optimized Energy (kJ.mol^-1)	Compare
35664	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2016-12-17	ATB	Public	1.970	Compare with
240212	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-02-18	ATB	Public	1.120	Compare with
35659	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2016-12-17	ATB	Public	17.726	Compare with
240197	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-02-18	ATB	Public	11.784	Compare with
26084	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2015-08-14	ATB	Public	31.685	Compare with
240161	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-02-18	ATB	Public	14.667	Compare with
9132	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2014-06-24	ATB	Public	11.921	Compare with
240140	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-02-19	ATB	Public	17.631	Compare with
35947	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2017-01-06	ATB	Public	12.002	Compare with
35937	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2017-01-06	ATB	Public	21.205	Compare with
35924	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2017-01-05	ATB	Public	39.268	Compare with
35915	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2017-01-05	ATB	Public	13.550	Compare with
35766	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2016-12-23	ATB	Public	-26.891	Compare with
289808	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-02-19	ATB	Public	27.119	Compare with
35675	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2016-12-22	ATB	Public	12.973	Compare with
286742	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-02-21	ATB	Public	17.845	Compare with
35670	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2016-12-24	ATB	Public	-1.149	Compare with
240230	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-02-19	ATB	Public	2.854	Compare with
35662	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2016-12-20	ATB	Public	12.217	Compare with
240209	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-02-18	ATB	Public	8.338	Compare with
34815	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2016-11-25	ATB	Public	21.144	Compare with
240194	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-02-18	ATB	Public	22.790	Compare with
22218	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2014-11-27	ATB	Public	8.761	Compare with
240157	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-02-18	ATB	Public	1.359	Compare with
36066	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2017-01-12	ATB	Public	26.310	Compare with
35944	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2017-01-11	ATB	Public	9.508	Compare with
35932	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2017-01-05	ATB	Public	-17.609	Compare with
35923	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2017-01-06	ATB	Public	19.138	Compare with
35790	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2016-12-24	ATB	Public	22.237	Compare with
35687	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2016-12-21	ATB	Public	14.104	Compare with
289537	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2017-12-28	ATB	Public	-3.393	Compare with
35674	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2017-01-11	ATB	Public	24.484	Compare with
255462	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2017-10-08	ATB	Public	11.894	Compare with
35666	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2016-12-21	ATB	Public	1.891	Compare with
240214	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-02-19	ATB	Public	15.708	Compare with
35661	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2016-12-19	ATB	Public	8.848	Compare with
240208	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-02-18	ATB	Public	-1.537	Compare with
26270	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2015-08-28	ATB	Public	5.456	Compare with
240170	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-02-19	ATB	Public	12.330	Compare with
22061	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2014-11-21	ATB	Public	-46.865	Compare with
240151	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-02-18	ATB	Public	4.308	Compare with
36063	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2017-01-13	ATB	Public	41.260	Compare with
35941	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2017-01-06	ATB	Public	27.084	Compare with
35929	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2017-01-06	ATB	Public	12.759	Compare with
35918	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2017-01-05	ATB	Public	5.195	Compare with
35786	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2016-12-24	ATB	Public	8.865	Compare with
289817	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-02-19	ATB	Public	15.034	Compare with
35685	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2016-12-19	ATB	Public	-3.338	Compare with
289534	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-02-21	ATB	Public	14.676	Compare with
35672	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2016-12-20	ATB	Public	8.240	Compare with
240233	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-02-18	ATB	Public	0.622	Compare with

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Similar compounds (1-80 of 80)

Molid	Formula	Iupac	Common Name	Atoms	Charge	Date	Curation	Visibility	Details
286742	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-02-21	ATB	Public
9132	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2014-06-24	ATB	Public
35923	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2017-01-06	ATB	Public
36063	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2017-01-13	ATB	Public
35662	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2016-12-20	ATB	Public
240194	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-02-18	ATB	Public
35685	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2016-12-19	ATB	Public
302612	C₁₀H₁₃N₅O₁₄P₃	-	-	45	-3	2018-02-03	ATB	Public
324979	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-07-05	ATB	Public
35790	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2016-12-24	ATB	Public
29423	C₁₀H₁₀N₅O₁₄P₃	-	-	42	-4	2016-03-26	ATB	Public
35941	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2017-01-06	ATB	Public
240157	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-02-18	ATB	Public
35672	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2016-12-20	ATB	Public
240214	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-02-19	ATB	Public
289537	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2017-12-28	ATB	Public
35766	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2016-12-23	ATB	Public
22218	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2014-11-27	ATB	Public
35929	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2017-01-06	ATB	Public
240140	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-02-19	ATB	Public
35666	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2016-12-21	ATB	Public
240208	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-02-18	ATB	Public
327558	C₁₀H₁₆N₅O₁₄P₃	-	-	48	2	2018-07-14	ATB	Public
240233	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-02-18	ATB	Public
35918	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2017-01-05	ATB	Public
34815	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2016-11-25	ATB	Public
35947	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2017-01-06	ATB	Public
35661	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2016-12-19	ATB	Public
240170	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-02-19	ATB	Public
35675	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2016-12-22	ATB	Public
289817	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-02-19	ATB	Public
324978	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-07-05	ATB	Public
35786	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2016-12-24	ATB	Public
26270	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2015-08-28	ATB	Public
35937	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2017-01-06	ATB	Public
240151	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-02-18	ATB	Public
240212	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-02-18	ATB	Public
289534	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-02-21	ATB	Public
350268	C₁₀H₁₆N₅O₁₄P₃	-	-	48	0	2019-01-17	ATB	Public
35687	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2016-12-21	ATB	Public
255462	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2017-10-08	ATB	Public
22061	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2014-11-21	ATB	Public
35924	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2017-01-05	ATB	Public
36066	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2017-01-12	ATB	Public
35664	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2016-12-17	ATB	Public
240197	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-02-18	ATB	Public
303874	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-03-14	ATB	Public
35915	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2017-01-05	ATB	Public
32251	C₁₀H₁₆N₅O₁₄P₃	-	-	48	0	2016-07-04	ATB	Public
35944	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2017-01-11	ATB	Public
35659	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2016-12-17	ATB	Public
240161	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-02-18	ATB	Public
35674	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2017-01-11	ATB	Public
240230	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-02-19	ATB	Public
289808	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-02-19	ATB	Public
360026	C₁₀H₁₄N₅O₁₄P₃	-	-	46	-2	2019-04-03	ATB	Public
26084	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2015-08-14	ATB	Public
35932	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2017-01-05	ATB	Public
35670	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2016-12-24	ATB	Public
240209	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-02-18	ATB	Public
305011	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-03-27	Error	Public	Error
332040	C₁₀H₁₂N₅O₁₄P₃	-	5'-O-[({[(Hydroxypho ...	44	-3	2018-08-08	Error	Public	Error
253682	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2017-10-04	Error	Public	Error
35062	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2016-11-16	Error	Public	Error
35653	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2016-12-13	Error	Public	Error
323358	C₁₀H₁₂N₅O₁₄P₃	-	-	44	0	2018-06-19	Error	Public	Error
357130	C₁₀H₁₂N₅O₁₄P₃	-	-	44	0	2019-03-09	Error	Public	Error
35649	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2016-12-13	Error	Public	Error
268520	C₁₀H₁₂N₅O₁₄P₃	-	5'-O-[({[(Hydroxypho ...	44	-3	2017-11-02	Error	Public	Error
305007	C₁₀H₁₂N₅O₁₄P₃	-	-	44	0	2018-03-27	Error	Public	Error
363722	C₁₀H₁₂N₅O₁₄P₃	-	-	44	0	2019-05-29	Error	Public	Error
35652	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2016-12-13	Error	Public	Error
35671	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2016-12-14	Error	Public	Error
320802	C₁₀H₁₂N₅O₁₄P₃	-	-	44	0	2018-06-14	Error	Public	Error
35064	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2016-11-16	Error	Public	Error
327203	C₁₀H₁₂N₅O₁₄P₃	-	-	44	0	2018-07-10	Error	Public	Error
323363	C₁₀H₁₂N₅O₁₄P₃	-	-	44	0	2018-06-19	Error	Public	Error
35785	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2016-12-21	Error	Public	Error
35651	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2016-12-13	Error	Public	Error
240141	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	2018-02-16	Error	Public	Error

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Conditions of Use

ATB Pipeline Setting

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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)

Solvent >	Experimental Value (kJ.mol^-1)	Experimental Uncertainty (kJ.mol^-1)	Doi

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Calculated Solvation Free Energy

Access to this feature is currently restricted

Automated Topology Builder (ATB) and Repository
Version 3.0

C₁₀H₁₂N₅O₁₄P₃ | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Format

Molecular Dynamics (MD) Files

X-Ray - Docking Files

NMR Parameters

¹H NMR Spectrum

Fragment-Based Charges

Topology History

Processing Information

QM Processing Stage

Data

Other conformers for this molecule (1-51 of 51)

Similar compounds (1-80 of 80)

Conditions of Use

ATB Pipeline Setting

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Submit New Solvation Free Energy Computation

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Contributors

Automated Topology Builder (ATB) and Repository Version 3.0

C10H12N5O14P3 | MD Topology | NMR | X-Ray

Visualize with JSmol

Flag Topology

Thank you !

Molecule Information

Format

Molecular Dynamics (MD) Files

X-Ray - Docking Files

NMR Parameters

1H NMR Spectrum

Fragment-Based Charges

Topology History

Processing Information

QM Processing Stage

Data

Other conformers for this molecule (1-51 of 51)

Similar compounds (1-80 of 80)

Conditions of Use

ATB Pipeline Setting

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Submit New Solvation Free Energy Computation

Contact

Contributors

Automated Topology Builder (ATB) and Repository
Version 3.0

C₁₀H₁₂N₅O₁₄P₃ | MD Topology | NMR | X-Ray

¹H NMR Spectrum