Package name: 3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoic acid

Package ID: 924
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:06
Modified at 2016-09-03 23:06:06

Abstract

The topology was generated using MOL2FF.

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 23:06:06 | Modified at 2016-09-03 23:06:06 | [download zip]
Type Description Hash (SHA1)
Topology BNA-neutral.itp c84d427ea8e0618f1e05ecde05ddd9f45a4eeac7
Structure BNA-neutral.pdb 8ccaeebea89cc845763603653fd1f843c4363567

Compound details
Ligand code BNA
Molecule identifier 30D8C7B1953E5F68
Displayed name 3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoic acid
Canonical IUPAC name 3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoic acid
Formula C24H20O2
Molecular weight 340.42
Charge 0
Number of atoms 46
SMILES OC(=O)[C@@H](CC1=CC=CC2=CC=CC=C12)CC3=C4C(=CC=C3)C=CC=C4
PubChem CID 3481676
CAS RN —
Other names 3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoic acid • 3-(1-naphthyl)-2-(1-naphthylmethyl)propanoic acid • 3-(1-naphthyl)-2-(1-naphthylmethyl)propionic acid

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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