Package name: Propane-1,2,3-tricarboxylic acid

Package ID: 2503
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:46
Modified at 2016-09-03 23:09:46

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 23:09:46 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology TRC-neutral.itp 00b9fd351ed4a48a2389c6432eb61acd1db2aa75
Structure TRC-neutral.pdb df2aa2f60e028ef97d91e2f1a42ef913bbc027e3

Compound details
Ligand code TRC
Molecule identifier 23CF1F7586BF7412
Displayed name Propane-1,2,3-tricarboxylic acid
Canonical IUPAC name propane-1,2,3-tricarboxylic acid
Formula C6H8O6
Molecular weight 176.13
Charge 0
Number of atoms 20
SMILES OC(=O)CC(C(=O)O)CC(=O)O
PubChem CID 14925
CAS RN 99-14-9
Other names Propane-1,2,3-tricarboxylic acid • 99-14-9 • 850848-65-6 • InChI=1/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12 • NCGC00013020 • NSC-2347 • 91048_FLUKA • AIDS017730 • TRC • AI3-52246 • EINECS 202-733-3 • NSC 2347 • beta-Carboxyglutaric acid • NCIStruc2_000057 • AI-942/42301799 • AIDS-017730 • NCI60_001896 • NCIStruc1_000003 • W508306_ALDRICH • T53503_ALDRICH • ST5307928 • NCI2347 • 1,2,3-Tripropanetricarboxylic acid • .beta.-Carboxyglutaric acid • 1,2,3-Propanetricarboxylic acid • Carballylic acid • NSC2347 • Propane 1,2,3-tricarboxylic acid • TRICARBALLYLIC ACID • Tricarballylate

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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