Package name: 2-(bis(carboxymethyl)amino)acetic acid

Package ID: 2058
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:41
Modified at 2016-09-03 23:08:41

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 23:08:41 | Modified at 2016-10-29 12:09:10 | [download zip]
Type Description Hash (SHA1)
Topology NTA-neutral.itp 0e146346618db4c969b566df25bb3a930285b931
Structure NTA-neutral.pdb e9d31a23ba344b1a1919d22b96dc4d2fba604e54

Compound details
Ligand code NTA
Molecule identifier FCB421A5BD92ADAF
Displayed name 2-(bis(carboxymethyl)amino)acetic acid
Canonical IUPAC name 2-[bis(2-hydroxy-2-oxoethyl)amino]ethanoic acid
Formula C6H9NO6
Molecular weight 191.14
Charge 0
Number of atoms 22
SMILES C(N(CC(=O)O)CC(=O)O)C(O)=O
PubChem CID 8758
CAS RN 139-13-9
Other names 2-(bis(carboxymethyl)amino)acetic acid • 2-(bis(carboxymethyl)amino)ethanoic acid • 139-13-9 • 49784-42-1 • 26627-44-1 • 26627-45-2 • 80751-51-5 • CHEBI:44557 • 34539_RIEDEL • 2,2prime,2primeprime-nitrilotriacetic acid • NCGC00091141-02 • Potassium cadmium nitrilotriacetate • MLS000069464 • SMR000054748 • C14695 • NCGC00091141-01 • N9877_SIAL • AIDS018682 • AIDS-018682 • H3nta • IDRANAL® I • SBB006593 • .alpha.,.alpha.prime,.alpha.primeprime-Trimethylaminetricarboxylic acid • Acetic acid, nitrilotri- • Aminotriacetic acid • Chel 300 • Complexon I • Glycine, N,N-bis(carboxymethyl)- • Hampshire NTA acid • N,N-Bis(carboxymethyl)glysine • NCI-C02766 • NSC2121 • NTA • Nitrilo-2,2prime,2primeprime-triacetic acid • Nitrilotriacetic acid • Titriplex I • Triglycollamic acid • Trilon A • Versene NTA acid • WLN: QV1N1VQ1VQ • Tris(carboxymethyl)amine • Potassium (N,N-bis(carboxymethyl)glycinato(3-)-N,O,Oprime,Oprimeprime)cadmate(1-) • EINECS 256-488-2 • N(CH2-COOH)3 • Nitrilotriacetic acid (NTA) • 72559_FLUKA • 72560_FLUKA • Cadmate(1-), (N,N-bis((carboxy-kappaO)methyl)glycinato(3-)-kappaN,kappaO)-, potassium, (T-4)- • 4-04-00-02441 (Beilstein Handbook Reference) • AI3-52483 • Aminotriethanoic acid • BRN 1710776 • CCRIS 436 • EINECS 205-355-7 • HSDB 2853 • Komplexon I • Kyselina nitrilotrioctova [Czech] • N,N-Bis(carboxymethyl)glycine • NSC 2121 • Nitriloacetate • Nitrilotriessigsaeure • Tri(carboxymethyl)amine • alpha,alphaprime,alphaprimeprime-Trimethylaminetricarboxylic acid • 398144_SIAL

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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