Package name: butanedioate

Package ID: 2378
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:27
Modified at 2016-09-03 23:09:27


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 23:09:27 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology SIN-ion-1.itp a2c68a6bd4b6bf8b4a73185681a65d23b51b1dd6
Structure SIN-ion-1.pdb aa2269c832c8aaa8010bd3cf22f0c655a206a0e9

Compound details

Ligand code SIN
Molecule identifier BF6B5A63CE612442
Displayed name butanedioate
Canonical IUPAC name butanedioate
Formula C4H4O4
Molecular weight 116.07
Charge -2
Number of atoms 12
SMILES C([O-])(=O)CCC(=O)[O-]
PubChem CID 160419
CAS RN 56-14-4
Other names butanedioate • succinate • 56-14-4 • Butanedioate(2-) • Succinic acid, ion(2-) • InChI=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p- • c0312 • (-)OOC-CH2-CH2-COO(-) • CHEBI:30031 • butanedioic acid, ion(2-) • succinate(2-) • Succinate dianion • Succinate ion • Succinate ion(2-) • ZINC00895030


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