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

Package ID: 2512
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:47
Modified at 2016-09-03 23:09:47

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 23:09:47 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology TTL-neutral.itp 363057f4f228566bd9970d0704890e59a007b3f6
Structure TTL-neutral.pdb 85b0792083d69f773ad9e71fc12ca3030b85704c

Compound details
Ligand code TTL
Molecule identifier 802E2F556E4F7479
Displayed name (1S,2S)-2-amino-1,2,3,4-tetrahydronaphthalen-1-ol
Canonical IUPAC name (1S,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 6420130
CAS RN —
Other names (1S,2S)-2-amino-1,2,3,4-tetrahydronaphthalen-1-ol • (1S,2S)-2-aminotetralin-1-ol • (1S,2S)-2-amino-1-tetralinol • TRANS-(1S,2S)-1-HYDROXY-2-AMINO-1,2,3,4 TETRAHYDRONAPHTHALENE, TRANS-(1S,2S)-2-AMINO-1-TETRALOL • TRANS-(1S,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL • TTL

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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