Package name: (2S)-2-amino-4-methylpentan-1-ol

Package ID: 1151
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:36
Modified at 2016-09-03 23:06:36

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 23:06:36 | Modified at 2016-10-29 11:59:46 | [download zip]
Type Description Hash (SHA1)
Topology DCL-neutral.itp 251606ca4481d44494424169fe38504d3c6ae243
Structure DCL-neutral.pdb 203c32e8ec20000d86894562ec981aca5d7a78b6

Compound details
Ligand code DCL
Molecule identifier 8F58E95C774D7203
Displayed name (2S)-2-amino-4-methylpentan-1-ol
Canonical IUPAC name (2S)-2-azanyl-4-methyl-pentan-1-ol
Formula C6H15NO
Molecular weight 117.19
Charge 0
Number of atoms 23
SMILES [C@@H](N)(CO)CC(C)C
PubChem CID 111307
CAS RN —
Other names (2S)-2-amino-4-methylpentan-1-ol • (2S)-2-amino-4-methyl-pentan-1-ol • 61920_FLUKA • (S)-()-Leucinol • (S)-2-Amino-4-methyl-1-pentanol • 184047_ALDRICH • L-Leucinol • (S)-2-Amino-4-methylpentan-1-ol • 1-Pentanol, 2-amino-4-methyl-, (S)- • AI3-62983 • EINECS 231-400-5 • InChI=1/C6H15NO/c1-5(2)3-6(7)4-8/h5-6,8H,3-4,7H2,1-2H

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

"Let's Go Hang Out In a Mall" (LIVE)