Package name: 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetic acid

Package ID: 1461
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:19
Modified at 2016-09-03 23:07:19

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 23:07:19 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology GGG-neutral.itp 789d6224d9c4c506fae44d38a2e1b8b5e6cabfe0
Structure GGG-neutral.pdb 752ce23908bcc96f706d457aa3cfab7143d1fd02

Compound details
Ligand code GGG
Molecule identifier 5CFCD940A19713AF
Displayed name 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetic acid
Canonical IUPAC name 2-[2-(2-azanylethanoylamino)ethanoylamino]ethanoic acid
Formula C6H11N3O4
Molecular weight 189.17
Charge 0
Number of atoms 24
SMILES N(C(=O)CN)CC(NCC(=O)O)=O
PubChem CID 11161
CAS RN 556-33-2
Other names 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetic acid • 2-[[2-[(2-amino-1-oxoethyl)amino]-1-oxoethyl]amino]acetic acid • 2-[[2-(glycylamino)acetyl]amino]acetic acid • 2-[2-(2-aminoethanoylamino)ethanoylamino]ethanoic acid • 556-33-2 • Maybridge1_006812 • Glycine, N-(N-glycylglycyl)- (8CI)(9CI) • G1377_SIGMA • 50239_FLUKA • ST5409797 • EINECS 209-122-0 • NSC46707 • Glycyl-glycyl-glycine • NSC 46707 • Gly-Gly-Gly • Diglycylglycine • Triglycine • Glycylglycylglycine • N-(N-Glycylglycyl)glycine • Glycine, N-(N-glycylglycyl)-

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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