Package name: (2R)-2,6-diaminohexanoic acid

Package ID: 1221
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:46
Modified at 2016-09-03 23:06:46

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 23:06:46 | Modified at 2016-09-03 23:06:46 | [download zip]
Type Description Hash (SHA1)
Topology DLY-neutral.itp b41e44915a835ed704fb5172d401fc9aa3c8974f
Structure DLY-neutral.pdb 7a59f82666376124ca8fc976ecdf0390aa3351f1

Compound details
Ligand code DLY
Molecule identifier 17B548B9AB0E8BDF
Displayed name (2R)-2,6-diaminohexanoic acid
Canonical IUPAC name (2R)-2,6-bis(azanyl)hexanoic acid
Formula C6H14N2O2
Molecular weight 146.19
Charge 0
Number of atoms 24
SMILES NCCCC[C@@H](N)C(=O)O
PubChem CID 57449
CAS RN 923-27-3
Other names (2R)-2,6-diaminohexanoic acid • 923-27-3 • 26853-89-4 • NCGC00163336-02 • EINECS 213-091-9 • DLY • (R)-2,6-Diaminocaproic acid • InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10 • Lysine, L- (8CI) • L8021_SIGMA • D-Lysine, homopolymer • (+)-S-Lysine • Aminutrin, 6-amino- • L-(+)-Lysine • L-2,6-Diaminocaproic acid • L-Lysine (9CI) • 62830_FLUKA • C00739 • D-2,6-Diaminohexanoic acid • D-Lysine • CHEBI:16855 • D-Lysin • NCGC00163336-01 • Poly-D-lysine

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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