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 |
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General view |
Detailed view |
References |
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No citations associated with these parameters. |
These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).
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.
Score 1/5 "These parameters are not validated yet"
Computed validation values
Type | Description | Hash (SHA1) |
---|---|---|
Topology | NTA-neutral.itp | 0e146346618db4c969b566df25bb3a930285b931 |
Structure | NTA-neutral.pdb | e9d31a23ba344b1a1919d22b96dc4d2fba604e54 |
Compound details |
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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 |
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Type | CC BY-SA – Creative Commons Attribution-Share Alike License | |
Name | Bogdan I. Iorga | |
(hidden) | ||
Source | MOL2FF (http://mol2ff.icsn.cnrs-gif.fr) |