Package name: benzene-1,3,5-tricarboxylic acid

Package ID: 2485
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:43
Modified at 2016-09-03 23:09:43

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 23:09:43 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology TMM-neutral.itp d09e985379f593c11a2cb0c67c85b1079243b25d
Structure TMM-neutral.pdb a33579d630f77b7812ba67bd890da1ee285a613b

Compound details
Ligand code TMM
Molecule identifier A23801E8006D3E70
Displayed name benzene-1,3,5-tricarboxylic acid
Canonical IUPAC name benzene-1,3,5-tricarboxylic acid
Formula C9H6O6
Molecular weight 210.14
Charge 0
Number of atoms 21
SMILES OC(=O)C1=CC(=CC(=C1)C(=O)O)C(=O)O
PubChem CID 11138
CAS RN 554-95-0
Other names benzene-1,3,5-tricarboxylic acid • Trimesic acid • 554-95-0 • AIDS-018148 • AIDS018148 • 482749_ALDRICH • CHEBI:46032 • NCIOpen2_009462 • InChI=1/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15 • 1,3,5-Benzenetricarboxylic acid • 1,3,5-Tricarboxybenzene • 5-Carboxyisophthalic acid • NSC3998 • Trimesinic acid • Trimesitinic acid • AI3-06468 • EINECS 209-077-7 • NSC 3998 • 92130_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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