Package name: (3S)-3-[(1S)-1-aminoethyl]nonanedioic acid

Package ID: 1629
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:41
Modified at 2016-09-03 23:07:41

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 23:07:41 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology IKT-neutral.itp 864cedc6dea4c69b65248b060485eeb454bfffcb
Structure IKT-neutral.pdb 1344eeef06e9a1d01cab86d4431312f791ab4eb2

Compound details
Ligand code IKT
Molecule identifier 5D86C6EC0728776A
Displayed name (3S)-3-[(1S)-1-aminoethyl]nonanedioic acid
Canonical IUPAC name (3S)-3-[(1S)-1-azanylethyl]nonanedioic acid
Formula C11H21NO4
Molecular weight 231.29
Charge 0
Number of atoms 37
SMILES [C@@H](N)([C@@H](CCCCCC(=O)O)CC(=O)O)C
PubChem CID 5497016
CAS RN —
Other names (3S)-3-[(1S)-1-aminoethyl]nonanedioic acid • (3S)-3-[(1S)-1-aminoethyl]azelaic acid • 3-(1-AMINOETHYL)NONANEDIOIC ACID • IKT

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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