Package name: 3-(10-methylanthracen-9-yl)propanoic acid

Package ID: 805
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 AN1-neutral.itp eb7f37808cd3832eeed6408a12a0bbf2693f12bc
Structure AN1-neutral.pdb f886789a9ff14f00c805e859afce9369175d8340

Compound details
Ligand code AN1
Molecule identifier CDE51E2943F5346F
Displayed name 3-(10-methylanthracen-9-yl)propanoic acid
Canonical IUPAC name 3-(10-methylanthracen-9-yl)propanoic acid
Formula C18H16O2
Molecular weight 264.32
Charge 0
Number of atoms 36
SMILES C(=O)(O)CCC2=C1C=CC=CC1=C(C)C3=CC=CC=C23
PubChem CID 446967
CAS RN —
Other names 3-(10-methylanthracen-9-yl)propanoic acid • 3-(10-methyl-9-anthryl)propanoic acid • 3-(10-methyl-9-anthryl)propionic acid • 3-(10-METHYL-ANTHRACEN-9-YL)-PROPIONIC ACID • AN1

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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