Package name: (3S)-3-[(2S,3R)-2-amino-3-hydroxybutyl]pyrrolidin-2-one

Package ID: 1305
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:57
Modified at 2016-09-03 23:06:57

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 23:06:57 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology ECQ-neutral.itp 67e09a4a3f232944b039790fc6549546d47170ed
Structure ECQ-neutral.pdb ffa8e4ec84feee8bbce93c80f915ac7cd9881c41

Compound details
Ligand code ECQ
Molecule identifier 183384FB81C634DC
Displayed name (3S)-3-[(2S,3R)-2-amino-3-hydroxybutyl]pyrrolidin-2-one
Canonical IUPAC name (3S)-3-[(2S,3R)-2-azanyl-3-oxidanyl-butyl]pyrrolidin-2-one
Formula C8H16N2O2
Molecular weight 172.23
Charge 0
Number of atoms 28
SMILES C1(=O)NCC[C@H]1C[C@H](N)[C@H](O)C
PubChem CID 16214838
CAS RN —
Other names (3S)-3-[(2S,3R)-2-amino-3-hydroxybutyl]pyrrolidin-2-one • (3S)-3-[(2S,3R)-2-amino-3-hydroxy-butyl]pyrrolidin-2-one • (3S)-3-[(2S,3R)-2-amino-3-hydroxybutyl]-2-pyrrolidinone • (3S)-3-[(2S,3R)-2-amino-3-hydroxy-butyl]-2-pyrrolidone

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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