Package name: 2-azanylethyl [(2R)-2,3-bis(oxidanyl)propyl] hydrogen phosphate

Package ID: 1487
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:22
Modified at 2016-09-03 23:07:22


The topology was generated using MOL2FF.

Chemical structure

General view

Detailed view


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

preprocessor output "grompp-compatible"
Created at 2016-09-03 23:07:22 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology GPE-ion-1.itp 1b33b313cdc1a9f69a461af56b811e20eab049cc
Structure GPE-ion-1.pdb 8f6d4ae05de59263f14f1f296a3b198d85d9bc2f

Compound details

Ligand code GPE
Molecule identifier 9DE82321BF47915E
Displayed name 2-azanylethyl [(2R)-2,3-bis(oxidanyl)propyl] hydrogen phosphate
Canonical IUPAC name 2-azanylethyl [(2R)-2,3-bis(oxidanyl)propyl] hydrogen phosphate
Formula C5H14NO6P
Molecular weight 215.14
Charge 0
Number of atoms 27
SMILES C(O[P]([O-])(=O)OC[C@H](O)CO)C[NH3+]
PubChem CID 444183
CAS RN -24616569600
Other names


Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (