Package name: (2S)-2-azaniumyl-3-(3H-imidazol-1-ium-4-yl)propanoate

Package ID: 1537
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:29
Modified at 2016-09-03 23:07:29

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 23:07:29 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology HIS2.itp 64c4e6262f6c8816b9014a5ba35988c2fdc7b201
Structure HIS2.pdb 551d64110580f78a67b44793731530a7f7ea4afb

Compound details

Ligand code HIS5
Molecule identifier DEBE21176179022D
Displayed name (2S)-2-azaniumyl-3-(3H-imidazol-1-ium-4-yl)propanoate
Canonical IUPAC name (2S)-2-azanyl-3-(1H-imidazol-3-ium-5-yl)propanoic acid
Formula C6H10N3O2
Molecular weight 156.16
Charge 1
Number of atoms 21
SMILES [NH3+][C@H](C([O-])=O)CC1=CN[CH]N1
PubChem CID 5288559
CAS RN 71-00-1
Other names (2S)-2-azaniumyl-3-(3H-imidazol-1-ium-4-yl)propanoate • (2S)-2-ammonio-3-(3H-imidazol-1-ium-4-yl)propanoate • (2S)-2-ammonio-3-(3H-imidazol-1-ium-4-yl)propionate • L-histidinium(1+) • (2S)-2-ammonio-3-(1H-imidazol-3-ium-4-yl)propanoate • CHEBI:32513 • L-histidine monocation • L-histidinium

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)