Package name: l-alpha-glutamyl-n-{(1s)-4-{[amino(iminio)methyl]amino}-1-[(1s)-2-chloro-1-hydroxyethyl]butyl}glycinamide

Package ID: 360
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:04:52
Modified at	2016-09-03 23:04:52
Abstract
The topology was generated using MOL2FF.

Chemical structure
General view	Detailed view

References

No citations associated with these parameters.

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

preprocessor output "grompp-compatible"

Type	Description	Hash (SHA1)
Topology	0GJ-neutral.itp	804fd3d732aa2f44c9c25ddfc7e86eef8d3b3ee5
Structure	0GJ-neutral.pdb	b098f438bc1b3d4973c7df0c0184ef37f8ff42f7

Compound details
Ligand code	0GJ
Molecule identifier	0E6FD98A876CBB56
Displayed name	l-alpha-glutamyl-n-{(1s)-4-{[amino(iminio)methyl]amino}-1-[(1s)-2-chloro-1-hydroxyethyl]butyl}glycinamide
Canonical IUPAC name
Formula	C14H28ClN6O5
Molecular weight	395.87
Charge	1
Number of atoms	54
SMILES	ClC[C@H]([C@@H](NC(CNC(=O)[C@@H](N)CCC(=O)O)=O)CCC[NH+]=C(N)N)O
PubChem CID	—
CAS RN	—
Other names

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)