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

Package ID: 1628
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 IIL-neutral.itp e79042d2a59e12f47f86ed12f389e64dff218697
Structure IIL-neutral.pdb e969630e703d91f8cb712808939558eb7dafc372

Compound details
Ligand code IIL
Molecule identifier 5C4FC1EFEE6952D0
Displayed name (2S,3R)-2-amino-3-methylpentanoic acid
Canonical IUPAC name (2S,3R)-2-azanyl-3-methyl-pentanoic acid
Formula C6H13NO2
Molecular weight 131.17
Charge 0
Number of atoms 22
SMILES [C@@H](N)(C(=O)O)[C@H](C)CC
PubChem CID 99288
CAS RN 35888572800
Other names (2S,3R)-2-amino-3-methylpentanoic acid • (2S,3R)-2-amino-3-methyl-pentanoic acid • (2S,3R)-2-amino-3-methyl-valeric acid • 3107-04-8 • 05703_FLUKA • BRN 1721791 • I8754_SIGMA • EINECS 216-142-3 • CHEBI:43433 • Allo-L-isoleucine • Allo-DL-isoleucine • EINECS 221-464-2 • NSC 206282 • Pentanoic acid, 2-amino-3-methyl-, (S-(R*,S*))-

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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"Never, I said never, compare with experiment" (Magnus Bergh)