Package name: (1R,2S)-2-amino-1,2,3,4-tetrahydronaphthalen-1-ol

Package ID: 1096
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:29
Modified at 2016-09-03 23:06:29

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 23:06:29 | Modified at 2016-10-29 11:59:46 | [download zip]
Type Description Hash (SHA1)
Topology CTL-neutral.itp 4eb2cd5e7dc9cbb9ef0282245f748125eac139aa
Structure CTL-neutral.pdb 2214aaf2ab129bf4e467caf595f276266459102b

Compound details
Ligand code CTL
Molecule identifier 895B8E9D12BEA39A
Displayed name (1R,2S)-2-amino-1,2,3,4-tetrahydronaphthalen-1-ol
Canonical IUPAC name (1R,2S)-2-azanyl-1,2,3,4-tetrahydronaphthalen-1-ol
Formula C10H13NO
Molecular weight 163.22
Charge 0
Number of atoms 25
SMILES N[C@@H]2[C@@H](C1=CC=CC=C1CC2)O
PubChem CID 6420129
CAS RN 13575-92-3
Other names (1R,2S)-2-amino-1,2,3,4-tetrahydronaphthalen-1-ol • (1R,2S)-2-aminotetralin-1-ol • (1R,2S)-2-amino-1-tetralinol • CTL • CIS-(1R,2S)-1-HYDROXY-2-AMINO-1,2,3,4 TETRAHYDRONAPHTHALENE, CIS-(1R,2S)-2-AMINO-1-TETRALOL • CIS-(1R,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL

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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