Package name: 2-[2-[bis(2-hydroxy-2-oxoethyl)amino]ethyl-(2-hydroxy-2-oxoethyl)amino]ethanoic acid

Package ID: 1310
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:58
Modified at 2016-09-03 23:06:58

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 23:06:58 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology EDT-neutral.itp 6e7e3a979dcd6487d9a1f252105b462b9ede5e2e
Structure EDT-neutral.pdb 4eee7b38af16d28e4b13f49c3f848f93ae7d7964

Compound details
Ligand code UNL
Molecule identifier 6ECC3FDFACB19189
Displayed name 2-[2-[bis(2-hydroxy-2-oxoethyl)amino]ethyl-(2-hydroxy-2-oxoethyl)amino]ethanoic acid
Canonical IUPAC name 2-[2-[bis(2-hydroxy-2-oxoethyl)amino]ethyl-(2-hydroxy-2-oxoethyl)amino]ethanoic acid
Formula C10H16N2O8
Molecular weight 292.25
Charge 0
Number of atoms 36
SMILES C(N(CCN(CC(=O)O)CC(=O)O)CC(=O)O)C(O)=O
PubChem CID 6049
CAS RN 60-00-4
Other names 2-[2-(bis(carboxymethyl)amino)ethyl-(carboxymethyl)amino]acetic acid • 2-[2-(bis(carboxymethyl)amino)ethyl-(carboxymethyl)amino]ethanoic acid • 10058-42-1 • 13440-78-3 • 161122-33-4 • 20539-27-9 • 60-00-4 • 26627-46-3 • 30485-87-1 • 30485-88-2 • 30485-90-6 • 32757-10-1 • 94108-75-5 • Glycine, N,Nprime-1,2-ethanediylbis[N-(carboxymethyl)- • 03690_FLUKA • EDTA solution • Ethylenediaminetetraacetic acid solution • NCGC00159485-02 • (ethane-1,2-diyldinitrilo)tetraacetic acid • CHEBI:42191 • H4edta • EDTA, 500 mM Solution, pH 8.0, ULTROL® Grade • 139-33-3 (DISODIUM SALT) • 150-38-9 (TRISODIUM SALT) • 6381-92-6 (DISODIUM SALT) • AIDS-002613 • AIDS002613 • Glycine, N,Nprime-1, {2-ethanediylbis[N-(carboxymethyl)-,} disodium salt • NSC2760 (DISODIUM SALT) • NINDS_000777 • 2,2prime,2primeprime,2primeprimeprime-(ethane-1,2-diyldinitrilo)tetraacetic acid • InChI=1/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20 • 431788_ALDRICH • KBioGR_001161 • Spectrum5_000955 • DivK1c_000777 • KBio3_001184 • SBB008807 • E9884_SIAL • E8008_SIGMA • 03610_FLUKA • EDTA acid • ED_SIAL • KBioSS_001498 • N,Nprime-1,2-Ethane diylbis-(N-(carboxymethyl)glycine) • IDI1_000777 • EDS_SIAL • BSPBio_001964 • KBio1_000777 • Spectrum_001018 • E6758_SIGMA • Spectrum3_000412 • Acroma DH 700 • Techrun DO • Zonon AO • C00284 • Chelating agents • Edetic acid • Ethylenediaminetetraacetic acid • Metal chelating agent • 03620_FLUKA • EDT • {[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO}-ACETIC ACID • KBio2_001498 • KBio2_004066 • Spectrum2_000003 • KBio2_006634 • Spectrum4_000531 • EDTA • NCGC00159485-03 • D00052 • Edetic acid (NF/INN) • Versene acid (TN) • (Ethylenedinitrilo)tetraacetic acid • 3,6-Diazaoctanedioic acid, 3,6-bis(carboxymethyl)- • 4-04-00-02449 (Beilstein Handbook Reference) • AI3-17181 • Acetic acid, (ethylenedinitrilo)tetra- • Acetic acid, 2,2prime,2primeprime,2primeprimeprime-(1,2-ethanediyldinitrilo)tetrakis- • Acide edetique [INN-French] • Acide ethylenediaminetetracetique [French] • Acido edetico [INN-Spanish] • Acidum edeticum [INN-Latin] • BRN 1716295 • CCRIS 946 • Caswell No. 438 • Celon A • Celon ATH • Cheelox • Cheelox BF acid • Chelest 3A • Chemcolox 340 • Clewat TAA • Complexon II • Dissolvine E • EDTA (chelating agent) • Ethylenedinitrilotetraacetic acid • EINECS 200-449-4 • EPA Pesticide Chemical Code 039101 • ETHYLENEDIAMINE TETRAACETIC ACID • Edetic acid [BAN:INN] • Ethylenebisiminodiacetic acid • Ethylenediamine-N,N,Nprime,Nprime-tetraacetic acid • Gluma cleanser • Glycine, N,Nprime-1,2-ethanediylbis(N-(carboxymethyl)- • HSDB 809 • Hamp-ene acid • Havidote • ICRF 185 • Kyselina ethylendiamintetraoctova [Czech] • Metaquest A • N,Nprime-1,2-Ethanediylbis(N-(carboxymethyl)glycine) • Nervanaid B acid • Nullapon B acid • Nullapon BF acid • Perma kleer 50 acid • Quastal Special • Questex 4H • SEQ 100 • Sequestrene AA • Sequestric acid • Sequestrol • Tetrine acid • Titriplex • Titriplex II • Trilon BS • Trilon BW • Universne acid • Versene acid • Vinkeil 100 • Warkeelate acid • YD 30 • SPBio_000005

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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