Package name: (1s,3s,4r)-4-(phosphooxymethyl)-cyclopentane-1,3-diol

Package ID: 1294
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:55
Modified at 2016-09-03 23:06:55


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 23:06:55 | Modified at 2016-09-03 23:06:55 | [download zip]
Type Description Hash (SHA1)
Topology DXD-ion-1.itp 08cf77e2e0dcfbfad2b36b80163d804b0c2a6daa
Structure DXD-ion-1.pdb df7ab7630f382cc08650b9ff41846070bff01b8c

Compound details

Ligand code DXD
Molecule identifier 6BEAC6DD062E015F
Displayed name (1s,3s,4r)-4-(phosphooxymethyl)-cyclopentane-1,3-diol
Canonical IUPAC name
Formula C6H11O6P
Molecular weight 210.12
Charge -2
Number of atoms 24
SMILES C(O[P]([O-])([O-])=O)[C@@H]1[C@@H](O)C[C@@H](O)C1
PubChem CID
Other names


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