Package name: (2S)-2-[[(5S)-5-amino-6-hydroxy-6-oxohexyl]amino]pentanedioic acid

Package ID: 2373
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:26
Modified at 2016-09-03 23:09:26

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 23:09:26 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology SHR-neutral.itp 55f4bac4a0d651b8283e1fed64c0364229fbe3d4
Structure SHR-neutral.pdb 8d727327435e5e7eebfb308ffcdee9133bba6221

Compound details
Ligand code SHR
Molecule identifier 0CB16964B76FE9A5
Displayed name (2S)-2-[[(5S)-5-amino-6-hydroxy-6-oxohexyl]amino]pentanedioic acid
Canonical IUPAC name (2S)-2-[[(5S)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]amino]pentanedioic acid
Formula C11H20N2O6
Molecular weight 276.29
Charge 0
Number of atoms 39
SMILES C(N[C@H](C(=O)O)CCC(=O)O)CCC[C@H](N)C(=O)O
PubChem CID 160556
CAS RN 38495-82-8
Other names (2S)-2-[[(5S)-5-amino-6-hydroxy-6-oxohexyl]amino]pentanedioic acid • (2S)-2-[[(5S)-5-amino-6-hydroxy-6-oxo-hexyl]amino]pentanedioic acid • (2S)-2-[[(5S)-5-amino-6-hydroxy-6-keto-hexyl]amino]glutaric acid • 38495-82-8 • L-Glutamic acid, N-(5-amino-5-carboxypentyl)-, (S)- • N-(5-AMINO-5-CARBOXYPENTYL)GLUTAMIC ACID • SHR • C00449 • L-Saccharopine • CHEBI:16927 • N(6)-(L-1,3-dicarboxypropyl)-L-lysine • N-[(5S)-5-amino-5-carboxypentyl]-L-glutamic 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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