Package name: (1R,2R,3R,4S,5R)-4-amino-5-methylsulfanylcyclopentane-1,2,3-triol

Package ID: 1952
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:26
Modified at 2016-09-03 23:08:26


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 23:08:26 | Modified at 2016-09-03 23:08:26 | [download zip]
Type Description Hash (SHA1)
Topology MSN-neutral.itp 7c6dd0b49cd5cc4655b0590a61fbfe85976ca9a0
Structure MSN-neutral.pdb cce14270b90f3cf936c5da69ba3cf642423f2267

Compound details

Ligand code MSN
Molecule identifier 2EE8CAA671176158
Displayed name (1R,2R,3R,4S,5R)-4-amino-5-methylsulfanylcyclopentane-1,2,3-triol
Canonical IUPAC name (1R,2R,3R,4S,5R)-4-azanyl-5-methylsulfanyl-cyclopentane-1,2,3-triol
Formula C6H13NO3S
Molecular weight 179.23
Charge 0
Number of atoms 24
SMILES S(C)[C@H]1[C@H](O)[C@H](O)[C@@H]([C@@H]1N)O
PubChem CID 124189
CAS RN 102822-56-0
Other names (1R,2R,3R,4S,5R)-4-amino-5-methylsulfanylcyclopentane-1,2,3-triol • (1R,2R,3R,4S,5R)-4-amino-5-methylsulfanyl-cyclopentane-1,2,3-triol • (1R,2R,3R,4S,5R)-4-AMINO-5-(METHYLTHIO)CYCLOPENTANE-1,2,3-TRIOL • 102822-56-0 • 1,2,3-Cyclopentanetriol, 4-amino-5-(methylthio)- • 1,2,3-Cyclopentanetriol, 4-amino-5-(methylthio)-, (1R-(1-alpha,2-alpha,3-alpha,4-alpha,5-beta))- • BRN 4781487 • Mannostatin • Mannostatin A • MSN


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