Package name: (2S)-2-azaniumyl-5-(carbamoylamino)pentanoate

Package ID: 1061
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:24
Modified at 2016-09-03 23:06:24

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 23:06:24 | Modified at 2016-10-29 11:59:46 | [download zip]
Type Description Hash (SHA1)
Topology CIR-ion-1.itp 4547c56a0846dc713e734a8a55f49ce85d04ce68
Structure CIR-ion-1.pdb 174331ff723febe90e5d6f82dc7be5ad58a9792b

Compound details
Ligand code CIR
Molecule identifier F9AE47765ECE4EA9
Displayed name (2S)-2-azaniumyl-5-(carbamoylamino)pentanoate
Canonical IUPAC name (2S)-5-(aminocarbonylamino)-2-azanyl-pentanoic acid
Formula C6H13N3O3
Molecular weight 175.19
Charge 0
Number of atoms 25
SMILES C(=O)(NCCC[C@H]([NH3+])C(=O)[O-])N
PubChem CID 9750
CAS RN 372-75-8
Other names (2S)-2-azaniumyl-5-(carbamoylamino)pentanoate • (2S)-2-azaniumyl-5-ureido-pentanoate • (2S)-2-ammonio-5-ureidopentanoate • (2S)-2-ammonio-5-ureido-valerate • (2S)-5-(aminocarbonylamino)-2-azaniumyl-pentanoate • ZINC01532614

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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