Package name: 5-[(3aS,4S,6aR)-1,3-dimethyl-2-oxidanylidene-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid

Package ID: 2570
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:57
Modified at 2016-09-03 23:09:57


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 23:09:57 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology VHH-neutral.itp 3a39aef1bdf64bde2282352269d59c4e5ab6232f
Structure VHH-neutral.pdb a5f9aeb8af92f8c5eb3137935496a4b7a665badb

Compound details

Ligand code VHH
Molecule identifier 696D29A16B236635
Displayed name 5-[(3aS,4S,6aR)-1,3-dimethyl-2-oxidanylidene-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
Canonical IUPAC name 5-[(3aS,4S,6aR)-1,3-dimethyl-2-oxidanylidene-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
Formula C12H20N2O3S
Molecular weight 272.36
Charge 0
Number of atoms 38
SMILES S2[C@@H](CCCCC(=O)O)[C@H]1N(C(=O)N(C)[C@H]1C2)C
PubChem CID 54751693
Other names


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