Package name: (5S)-5-(naphthalen-2-ylmethyl)imidazolidine-2,4-dione

Package ID: 2883
Force-field: OPLS-AA | Code: Gromacs
Created by Oliver Beckstein (oliver)
Created at 2016-09-03 23:10:47
Modified at 2016-09-03 23:10:47

Abstract

5-(2-NAPHTHYLMETHYL)-L-HYDANTOIN is an inhibitor of the Mhp1 transporter protein.

Chemical structure
General view

 Detailed view

References
Authors: Simmons KJ, Jackson SM, Brueckner F, Patching SG, Beckstein O, Ivanova E, Geng T, Weyand S, Drew D, Lanigan J, Sharples DJ, Sansom MS, Iwata S, Fishwick CW, Johnson AP, Cameron AD, Henderson PJ
Title: Molecular mechanism of ligand recognition by membrane transport protein, Mhp1.
Journal: EMBO J
Year: 2014 Aug 18
Volume: 33
Pages: 1831-44
DOI: 10.15252/embj.201387557
Pubmed ID:   24952894
Comments:

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 "Parameterized by analogy."

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:10:48 | Modified at 2016-09-03 23:10:48 | [download zip]
Type Description Hash (SHA1)
Topology NMH.itp bf152b503d4af0a9aa3842e262bc52ce1d729243
Structure NMH.pdb 0bcfceae320990c2cadb221e2afbef1247043a44

Compound details
Ligand code 5NL
Molecule identifier 81E4FE98D1CCF789
Displayed name (5S)-5-(naphthalen-2-ylmethyl)imidazolidine-2,4-dione
Canonical IUPAC name (5S)-5-(naphthalen-2-ylmethyl)imidazolidine-2,4-dione
Formula C14H12N2O2
Molecular weight 240.26
Charge 0
Number of atoms 30
SMILES N1C(NC([C@@H]1CC3=CC2=CC=CC=C2C=C3)=O)=O
PubChem CID 74983340
CAS RN —
Other names

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Oliver Beckstein
Email (hidden)
Source collaboration with Bogdan Iorga

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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