Package name: (2S)-2-amino-6-oxoheptanedioic acid

Package ID: 531
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:14
Modified at 2016-09-03 23:05:14

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 23:05:14 | Modified at 2016-09-03 23:05:14 | [download zip]
Type Description Hash (SHA1)
Topology 26P-neutral.itp c4936d07d538a19fa9d4801e29de4a1def3e103b
Structure 26P-neutral.pdb 3df57760d4aa01faa01e85ad0faab9d6cefd51ff

Compound details
Ligand code 26P
Molecule identifier 8F3812260231571B
Displayed name (2S)-2-amino-6-oxoheptanedioic acid
Canonical IUPAC name (2S)-2-azanyl-6-oxidanylidene-heptanedioic acid
Formula C7H11NO5
Molecular weight 189.17
Charge 0
Number of atoms 24
SMILES N[C@H](C(=O)O)CCCC(C(=O)O)=O
PubChem CID 194695
CAS RN 75650-93-0
Other names (2S)-2-amino-6-oxoheptanedioic acid • (2S)-2-amino-6-oxo-heptanedioic acid • (2S)-2-amino-6-keto-pimelic acid • 75650-93-0 • 2-Amino-6-ketopimelate • Heptanedioic acid, 2-amino-6-oxo-, (S)- • alpha-Amino-epsilon-keto-pimelic acid • (S)-2-amino-6-oxoheptanedioic acid • (S)-2-amino-6-oxopimelic acid • CHEBI:28245 • L-alpha-amino-epsilon-keto-pimelic acid • 2-AMINO-6-OXOPIMELIC ACID • 26P • C03871 • L-2-Amino-6-oxoheptanedioate • L-2-Amino-6-oxopimelate

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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