Package name: 2-Aminopropane-1,3-diol

Package ID: 2359
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:24
Modified at 2016-09-03 23:09:24

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 23:09:24 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology SEL-neutral.itp 32d47aad75d5ccf8eaaa61068f0b09a989ee2992
Structure SEL-neutral.pdb a7ae21a97c7d214e53c2c9cd48045df507d55e86

Compound details
Ligand code SEL
Molecule identifier 8D40AC13853742EA
Displayed name 2-Aminopropane-1,3-diol
Canonical IUPAC name 2-azanylpropane-1,3-diol
Formula C3H9NO2
Molecular weight 91.11
Charge 0
Number of atoms 15
SMILES NC(CO)CO
PubChem CID 68294
CAS RN 534-03-2
Other names 2-Aminopropane-1,3-diol • 98923-20-7 • 126127-30-8 • 534-03-2 • 92533-31-8 • 2-AMINO-1,3-PROPANEDIOL • SEL • 1,3-Propanediol, 2-amino- • EINECS 208-584-0 • Serinol • 357898_ALDRICH • NSC93746 • InChI=1/C3H9NO2/c4-3(1-5)2-6/h3,5-6H,1-2,4H • 40362_FLUKA

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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