Package name: (2S)-2-amino-3-cyclohexylpropanoic acid

Package ID: 1510
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:25
Modified at 2016-09-03 23:07:25

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 23:07:25 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology HAC-neutral.itp 8cab087488004ace437a5c4ad64c76380165f924
Structure HAC-neutral.pdb c6a1d1c0c171b2505d2d5a84b79c9f8f0b7d05ad

Compound details
Ligand code ALC
Molecule identifier 877133437CB956D3
Displayed name (2S)-2-amino-3-cyclohexylpropanoic acid
Canonical IUPAC name (2S)-2-azanyl-3-cyclohexyl-propanoic acid
Formula C9H17NO2
Molecular weight 171.24
Charge 0
Number of atoms 29
SMILES N[C@H](C(=O)O)CC1CCCCC1
PubChem CID 712421
CAS RN 27527-05-5
Other names (2S)-2-amino-3-cyclohexylpropanoic acid • (2S)-2-amino-3-cyclohexyl-propanoic acid • (2S)-2-amino-3-cyclohexyl-propionic acid • SB 02002 • Maybridge4_003592 • BETA-CYCLOHEXYL-ALANINE • HAC

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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