Package name: ZINC00388464

Package ID: 1657
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:45
Modified at 2016-09-03 23:07:45


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 23:07:45 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology IQ0-ion-1.itp 785797e52b62b934a8aaf7a453f7e7fffd4879cb
Structure IQ0-ion-1.pdb d9225c780b2c2d161c3a7ccf1f944ef8136f3c98

Compound details

Ligand code IQ0
Molecule identifier 8C3B71963FE8F18F
Displayed name ZINC00388464
Canonical IUPAC name cyclopentanecarboxylate
Formula C6H9O2
Molecular weight 113.14
Charge -1
Number of atoms 17
PubChem CID 6950226
Other names ZINC00388464


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