Package name: (E,2S,3R,4R)-3-hydroxy-4-methyl-2-methylaminooct-6-enoic acid

Package ID: 922
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:06
Modified at 2016-09-03 23:06:06

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 23:06:06 | Modified at 2016-09-03 23:06:06 | [download zip]
Type Description Hash (SHA1)
Topology BMT-neutral.itp 9d6b74b88ef67978306ee44ebd491a5584b96fc7
Structure BMT-neutral.pdb 8f9cd5b9aa7c686ef4c63d422d54a458deb37d6c

Compound details
Ligand code BMT
Molecule identifier 64028734ADFB3EDD
Displayed name (E,2S,3R,4R)-3-hydroxy-4-methyl-2-methylaminooct-6-enoic acid
Canonical IUPAC name (E,2S,3R,4R)-4-methyl-2-(methylamino)-3-oxidanyl-oct-6-enoic acid
Formula C10H19NO3
Molecular weight 201.27
Charge 0
Number of atoms 33
SMILES CN[C@H](C(=O)O)[C@H](O)[C@H](C)C\C=C\C
PubChem CID 11769539
CAS RN 59865-23-5
Other names (E,2S,3R,4R)-3-hydroxy-4-methyl-2-methylaminooct-6-enoic acid • (E,2S,3R,4R)-3-hydroxy-4-methyl-2-methylamino-oct-6-enoic 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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