Package name: 1,3,7-trimethylpurine-2,6-dione

Package ID: 2870
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:45
Modified at 2016-09-03 23:10:45

Abstract

The topology was generated using MOL2FF. Parametrization using adapted purine and amide parameters.

Chemical structure
General view

 Detailed view

References

No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

Files and history

All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.

Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:10:45 | Modified at 2016-09-03 23:10:45 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL5_080A_caffeine.itp a53f0059c2a1efbe7477be73ff930c866c411894
Structure SAMPL5_080A_caffeine.pdb 1a7b4936d1d49e8014ffd1977477fb826326d2e5

Compound details
Ligand code CFF
Molecule identifier 7EADF90967D28C06
Displayed name 1,3,7-trimethylpurine-2,6-dione
Canonical IUPAC name 1,3,7-trimethylpurine-2,6-dione
Formula C8H10N4O2
Molecular weight 194.19
Charge 0
Number of atoms 24
SMILES CN1C(C2=C(N(C1=O)C)N=C[N]2C)=O
PubChem CID 2519
CAS RN 58-08-2
Other names 1,3,7-trimethylpurine-2,6-dione • 1,3,7-Trimethylxanthine • 71701-02-5 • 95789-13-2 • 58-08-2 • SDCCGMLS-0064595.P002 • PDSP2_001000 • KBioGR_002325 • NCIOpen2_008255 • AIDS-001649 • AIDS001649 • Tri-Aqua • IDI1_000730 • C8960_SIAL • 75035_FLUKA • Mettler Toledo Calibration substance ME 18872, Caffeine • 1-methyltheobromine • 3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion • 7-methyltheophylline • CHEBI:27732 • Coffein • cafeine • teina • Lopac0_000228 • C6035_SIGMA • Spectrum5_000423 • Caffeine solution • SPECTRUM1500155 • Spectrum_001301 • 1,3,7-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine • 3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion (coffein) • 3,7-dihydro-1,3,7-trimethyl-1H-purine • MLS001056714 • 5-26-13-00558 (Beilstein) • Theobromine Me • Theophylline Me • c1094 • caffenium • Spectrum4_001782 • C7731_SIAL • SK 65 Compound • DivK1c_000730 • KBio3_001141 • Bio1_000473 • ACon1_000085 • SBB006474 • KBio1_000730 • 3,7-dihydro-1,3,7-trimethyl-1H-purine (9CI) • SPBio_001222 • Lopac-C-0750 • NCGC00015208-01 • 27602_FLUKA • Bio1_000962 • Miudol • PDSP1_001016 • NCGC00015208-02 • Phensal • TNP00310 • Spectrum2_001261 • CFF • EU-0100228 • NCGC00090699-01 • KBioSS_001781 • NCGC00090699-03 • Durvitan • NINDS_000730 • Probes1_000150 • Spectrum3_000321 • C0750_SIAL • KBio2_001781 • KBio2_004349 • KBio2_006917 • 1,3,7-Trimethyl-2,6-dioxopurine • 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl- • 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione • Alert-Pep • Cafamil • Cafecon • Cafeina • Caffein • Caffeine, synthetic • Caffine • Cafipel • Coffeine • Eldiatric C • Guaranine • Koffein • Mateina • Methyltheobromide • Methyltheobromine • NCI-C02733 • NSC5036 • Nix Nap • No-Doz • Nodaca • Refreshprimen • Stim • Thein • Theine • Theobromine, 1-methyl- • Theophylline, 7-methyl • WLN: T56 BN DN FNVNVJ B1 F1 H1 • Xanthine, 1,3,7-trimethyl • component of Cafergot • component of P-A-C Compound • MolMap_000054 • W222402_ALDRICH • NCGC00090699-07 • NCGC00090699-08 • Bio1_001451 • MLS001066409 • SMR000326667 • SDCCGMLS-0064595.P001 • ZINC00001084 • C07481 • Caffeine • PDSP2_001219 • C1778_SIAL • BSPBio_001921 • 5-26-13-00558 (Beilstein Handbook Reference) • AI3-20154 • Anhydrous caffeine • BRN 0017705 • Bayer Select Headache Pain • CCRIS 1314 • Caffedrine • Caffeina [Italian] • Caffeine (natural) • Caffeine [BAN:JAN] • Caffeine, anhydrous • Coffein [German] • Coffeinum • DHCplus • Dexitac • EINECS 200-362-1 • FEMA No. 2224 • HSDB 36 • Kofein [Czech] • Koffein [German] • Methylxanthine theophylline • NSC 5036 • Organex • Quick-Pep • Tirend • Vivarin • NCGC00090699-04 • MEGxp0_001350 • Anhydrous caffeine (JP15) • Anhydrous caffeine (TN) • Caffeine (USP) • D00528 • nchembio774-comp2 • LS-237 • 1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione • InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H • PDSP1_001235 • Probes2_000128

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)

Ligandbook is described in

Jan Domański, Oliver Beckstein, Bogdan I. Iorga; Ligandbook: an online repository for small and drug-like molecule force field parameters, Bioinformatics, Volume 33, Issue 11, 1 June 2017, Pages 1747–1749, https://doi.org/10.1093/bioinformatics/btx037

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