Package name: 2-(cycloheptylamino)acetic acid

Package ID: 1038
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:21
Modified at 2016-09-03 23:06:21


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 23:06:21 | Modified at 2016-10-29 11:59:46 | [download zip]
Type Description Hash (SHA1)
Topology CGH-neutral.itp 31fb10d0ed9aaa8d8c092d8da070b83369366128
Structure CGH-neutral.pdb dd8da5312430c606c29225f728ffad945b229672

Compound details

Ligand code CGH
Molecule identifier CB2AD586B334D4D2
Displayed name 2-(cycloheptylamino)acetic acid
Canonical IUPAC name 2-(cycloheptylamino)ethanoic acid
Formula C9H17NO2
Molecular weight 171.24
Charge 0
Number of atoms 29
PubChem CID 21197386
CAS RN 82017-41-2
Other names 2-(cycloheptylamino)acetic acid • 2-(cycloheptylamino)ethanoic acid


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