Package name: anthracen-1-amine

Package ID: 809
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:51
Modified at 2016-09-03 23:05:51

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 23:05:51 | Modified at 2016-09-03 23:05:51 | [download zip]
Type Description Hash (SHA1)
Topology ANC.itp ad17a4cfe98c7a3eeb660f1d70d4ae484bd9d838
Structure ANC.pdb 54de8a5eacdab90f91931b13deccf4c86e5f3e26

Compound details
Ligand code ANC
Molecule identifier B6532D95F5A2576E
Displayed name anthracen-1-amine
Canonical IUPAC name anthracen-1-amine
Formula C14H11N
Molecular weight 193.25
Charge 0
Number of atoms 26
SMILES NC1=C3C(=CC=C1)C=C2C=CC=CC2=C3
PubChem CID 11885
CAS RN 610-49-1
Other names anthracen-1-amine • 1-Anthracenamine • 1-Anthrylamine • 62813-37-0 • 610-49-1 • 1-Anthramine (6CI,7CI,8CI) • 4-12-00-03435 (Beilstein Handbook Reference) • AI3-52497 • Anthracene, 1-amino- • BRN 2209406 • Anthracenamine • EINECS 210-225-8 • NSC 60017 • alpha-Aminoanthracene • ANC • ANTHRACEN-1-YLAMINE • AMINOANTHRACENE • CHEBI:40678 • .alpha.-Aminoanthracene • 1-Aminoanthracene • 1-Anthracylamine • 1-Anthramine • Anthracene, amino- • NSC60017 • WLN: L C666J DZ • CCRIS 749 • A38606_ALDRICH • 06760_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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