| Package ID: 2875 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:10:46 |
| Modified at | 2016-09-03 23:10:46 |
Abstract | |
| The topology was generated using MOL2FF. Hydantoin parametrization using adapted urea and amide parameters. | |
Chemical structure |
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General view |
Detailed view
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References |
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No citations associated with these parameters. | |
These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).
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.
Score 1/5 "These parameters are not validated yet"
Computed validation values
| Type | Description | Hash (SHA1) |
|---|---|---|
| Topology | SAMPL5_085A.itp | 07f392225f4e26ebad4db397e23eedeb9918e982 |
| Structure | SAMPL5_085A.pdb | db07af31676ce96d345b30913e8d5d44dca2673b |
Compound details |
|
| Ligand code | UNL |
| Molecule identifier | FD358E5226E0ED70 |
| Displayed name | 5,5-di(phenyl)imidazolidine-2,4-dione |
| Canonical IUPAC name | 5,5-diphenylimidazolidine-2,4-dione |
| Formula | C15H12N2O2 |
| Molecular weight | 252.27 |
| Charge | 0 |
| Number of atoms | 31 |
| SMILES | C1(NC(NC1=O)=O)(C2=CC=CC=C2)C3=CC=CC=C3 |
| PubChem CID | 1775 |
| CAS RN | 57-41-0 |
| Other names | 5,5-di(phenyl)imidazolidine-2,4-dione • 5,5-di(phenyl)hydantoin • 125-59-7 • 57-41-0 • EU-0100378 • Lopac-D-4007 • NCGC00015342-01 • Spectrum2_001281 • BSPBio_001437 • 630-93-3 (SODIUM SALT) • Spectrum5_001369 • KBioSS_001585 • MLS000069789 • SMR000059026 • 5,5-Diphenyl-imidazolidine-2,4-dione • BAS 00281572 • KBio1_000507 • KBio2_001585 • KBio2_004153 • KBio2_006721 • Spectrum4_000984 • Lopac0_000329 • D4007_SIGMA • AIDS-000219 • AIDS000219 • IFLab1_000214 • 5,5-Diphenylhydantoin (phenytoin) • NCGC00091492-01 • 43070_FLUKA • NINDS_000507 • 2,4-Imidazolidinedione, 5,5-diphenyl- (9CI) • Diphenat • Hydantoin, 5,5-diphenyl- (8CI) • Hydantol • 5,5-Diphenylhydantoin (IUPAC) • 5,5-Dwufenylohydantoina [Polish] • AI3-52498 • CCRIS 515 • DPH (VAN) • Dantoine • Di-Lan (VAN) • Difenilhidantoina [Spanish] • Dilantin-125 • Diphenylhydantoin (VAN) • Diphenylhydantoine [French] • EINECS 200-328-6 • Epdantoin Simple • Epilan D • Fenantoin Mn Pharma • Fenitoina [INN-Spanish] • Fenytoin Dak • Hidantal • Iphenylhydantoin • Mebroin • NCI-C55765 • NSC 8722 • Novophenytoin • Phenhydanin • Phenytoin AWD • Phenytoin [USAN:BAN:INN:JAN] • Phenytoin-Gerot • Phenytoine [INN-French] • Phenytoinum [INN-Latin] • Sinergina • Sodanthon • IDI1_000507 • STK058029 • Lopac0_000378 • SPBio_001281 • KBio3_001780 • 5,5-diphenylimidazolidine-2,4-dione • InChI=1/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19 • D00512 • Phenytoin (JP15/USP/INN) • 2,4-Imidazolidinedione, 5,5-diphenyl- • 5,5-Diphenyl-2,4-imidazolidinedione • 5,5-Diphenylhydantoin • 5,5-Diphenylimidazolidin-2,4-dione • C07443 • Phenytoin • Causoin • Comital • Comitoina • Convul • Dantinal • Dantoinal • Dantoinal klinos • Di-Hydan • Di-Lan • Di-Phetine • Didan TDC 250 • Didan-tdc-250 • Difenilhidantoina • Spectrum3_000890 • Dihycon • Dihydantoin • Dilabid • Oprea1_373280 • Dilantin acid • Dilantine • Dillantin • Dintoin • Diphantoin • Diphedal • Diphentyn • Diphenylan • Diphenylhydantoin • Diphenylhydatanoin • Ditoinate • Ekko • Ekko capsules • Elepsindon • Enkelfel • Epamin • Epasmir "5" • Epdantoine simple • Epifenyl • Epihydan • Epilantin • Epised • Eptal • Fenidantoin "s" • Fenitoina • Fentoin • Fenylepsin • Fenytoine • Gerot-epilan-D • Hidan • Hidantilo • Hidantina • Hidantina senosian • Hidantina vitoria • Hidantomin • Hindatal • Hydantal • Hydantoin, 5,5-diphenyl- • Ictalis simple • Idantoil • Idantoin • Kessodanten • Labopal • Lehydan • Lepitoin • Lepsin • NSC8722 • Neos-Hidantoina • Neosidantoina • Novantoina • Om hidantoina simple • Om-Hydantoine • Phanantin • Phanatine • Phenatoine • Phentoin • Phenytoine • Ritmenal • Saceril • Sanepil • Silantin • Sodantoin • Sodanton • Solantin • Sylantoic • TOIN • Thilophenyl • Toin unicelles • WLN: T5MVMV EHJ ER& ER • Zentronal • Zentropil • component of Mebroin • ZINC00119649 • NCGC00091492-03 • NCGC00091492-04 • DivK1c_000507 • Spectrum_001105 • NCGC00091492-02 • ST5220927 • IDI1_008433 • KBioGR_001387 |
License |
||
| Type | CC BY-SA – Creative Commons Attribution-Share Alike License | |
| Name | Bogdan I. Iorga | |
| (hidden) | ||
| Source | MOL2FF (http://mol2ff.icsn.cnrs-gif.fr) |
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
"Just Because the Sun Wants a Place In the Sky" (F. Zappa)
