Package name: d-phenylalanyl-n-[(2s,3s)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-l-prolinamide

Package ID: 358
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:04:51
Modified at	2016-09-03 23:04:51
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	0G6-neutral.itp	379babdc4d9821311bf747f61734af764f014641
Structure	0G6-neutral.pdb	bbbd73238b35ab83912890e4c598838da812ff22

Compound details
Ligand code	0G6
Molecule identifier	90136E8F05041AC4
Displayed name	d-phenylalanyl-n-[(2s,3s)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-l-prolinamide
Canonical IUPAC name
Formula	C21H34ClN6O3
Molecular weight	453.99
Charge	1
Number of atoms	65
SMILES	ClC[C@H]([C@@H](NC(=O)[C@H]2N(C(=O)[C@H](N)CC1=CC=CC=C1)CCC2)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)