Package name: (2R)-2-aminopropan-1-ol

Package ID: 472
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:06
Modified at 2016-09-03 23:05:06

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 23:05:06 | Modified at 2016-09-03 23:05:06 | [download zip]
Type Description Hash (SHA1)
Topology 2A3-neutral.itp f5bc48726605f4a5e97e607f54e2ed8626b04ce9
Structure 2A3-neutral.pdb 3f0085b9494bcf97eea00088ed11226511e16699

Compound details
Ligand code 2A3
Molecule identifier A29346065B735AE9
Displayed name (2R)-2-aminopropan-1-ol
Canonical IUPAC name (2R)-2-azanylpropan-1-ol
Formula C3H9NO
Molecular weight 75.11
Charge 0
Number of atoms 14
SMILES [C@H](N)(CO)C
PubChem CID 80308
CAS RN 78-91-1
Other names (2R)-2-aminopropan-1-ol • SPBio_000781 • Spectrum2_000831 • Spectrum3_001969 • 297682_ALDRICH • 2-aminopropan-1-ol • InChI=1/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H • (R)-(−)-2-Amino-1-propanol • 05225_FLUKA • KBio3_002920 • BSPBio_003569

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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