Package name: (2S)-3-amino-2-methylpropanoate

Package ID: 911
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:05
Modified at 2016-09-03 23:06:05

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 23:06:05 | Modified at 2016-09-03 23:06:05 | [download zip]
Type Description Hash (SHA1)
Topology BIB-neutral.itp f945fe662c3255a1f9769742c2b4cdc933cf526c
Structure BIB-neutral.pdb a1f5d137eea29f66afd2a83deaa1b02b4d8312df

Compound details
Ligand code BIB
Molecule identifier 807E4CA547C48F15
Displayed name (2S)-3-amino-2-methylpropanoate
Canonical IUPAC name (2S)-3-azanyl-2-methyl-propanoate
Formula C4H8NO2
Molecular weight 102.11
Charge -1
Number of atoms 15
SMILES C(N)[C@@H](C(=O)[O-])C
PubChem CID 5460213
CAS RN —
Other names (2S)-3-amino-2-methylpropanoate • (2S)-3-amino-2-methyl-propanoate • (2S)-3-amino-2-methyl-propionate • BETA-AMINO ISOBUTYRATE • BIB • (S)-3-aminoisobutyrate • (S)-beta-aminoisobutyrate • CHEBI:18188 • L-3-aminoisobutyrate • (S)-3-Amino-2-methylpropanoate • (S)-3-Amino-isobutanoate • (S)-3-Amino-isobutyrate • L-3-Amino-isobutanoate • L-3-Amino-isobutyrate

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

Actions
Documentation
Support

"These are Ideas, They are Not Lies" (Magnapop)