Package name: 5-[methyl-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]amino]pentanoic acid

Package ID: 2498
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:45
Modified at 2016-09-03 23:09:45


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 23:09:45 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology TNS-neutral.itp 65af2416e06017a75b14f00291a0691b77ea3e11
Structure TNS-neutral.pdb e0644e39143018db280fb134ef7bbe7791e74976

Compound details

Ligand code TNS
Molecule identifier 2327374BEE56C796
Displayed name 5-[methyl-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]amino]pentanoic acid
Canonical IUPAC name 5-[methyl-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]amino]pentanoic acid
Formula C20H22N2O4
Molecular weight 354.40
Charge 0
Number of atoms 48
PubChem CID 11963512
Other names 5-[methyl-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]amino]pentanoic acid • 5-[methyl-[4-[(E)-2-(4-nitrophenyl)vinyl]phenyl]amino]pentanoic acid • 5-[methyl-[4-[(E)-2-(4-nitrophenyl)vinyl]phenyl]amino]valeric acid


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