Package name: (3S)-3-amino-2,2-dimethylbutanedioic acid

Package ID: 1231
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:47
Modified at 2016-09-03 23:06:47

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 23:06:47 | Modified at 2016-09-03 23:06:47 | [download zip]
Type Description Hash (SHA1)
Topology DMK-neutral.itp 51cc89cec6fb922d9f26baba87d0138c6247fe94
Structure DMK-neutral.pdb 9284feea8ff356631250189227f928edabaa0a4f

Compound details
Ligand code DMK
Molecule identifier 5E0EC0056DB3699E
Displayed name (3S)-3-amino-2,2-dimethylbutanedioic acid
Canonical IUPAC name (3S)-3-azanyl-2,2-dimethyl-butanedioic acid
Formula C6H11NO4
Molecular weight 161.16
Charge 0
Number of atoms 22
SMILES [C@@H](N)(C(=O)O)C(C(=O)O)(C)C
PubChem CID 5288088
CAS RN —
Other names (3S)-3-amino-2,2-dimethylbutanedioic acid • (3S)-3-amino-2,2-dimethyl-butanedioic acid • (3S)-3-amino-2,2-dimethyl-succinic acid • 3,3-DIMETHYL ASPARTIC ACID • DMK

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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