Package name: (2R,3S)-2-hydroxy-3-propan-2-ylbutanedioic acid

Package ID: 1656
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

Abstract

The topology was generated using MOL2FF.

Chemical structure
General view

 Detailed view

References

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

grompp
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 IPM-neutral.itp 673b706df842cf5fd89096177ab02b56d402b020
Structure IPM-neutral.pdb 1395b598432566fd6c3b6551442b864235fbd5ab

Compound details
Ligand code IPM
Molecule identifier 57E4FBD9F6497DF3
Displayed name (2R,3S)-2-hydroxy-3-propan-2-ylbutanedioic acid
Canonical IUPAC name (2R,3S)-2-oxidanyl-3-propan-2-yl-butanedioic acid
Formula C7H12O5
Molecular weight 176.17
Charge 0
Number of atoms 24
SMILES C(=O)(O)[C@H](O)[C@@H](C(=O)O)C(C)C
PubChem CID 5462261
CAS RN —
Other names (2R,3S)-2-hydroxy-3-propan-2-ylbutanedioic acid • (2R,3S)-2-hydroxy-3-isopropyl-butanedioic acid • (2R,3S)-2-hydroxy-3-isopropylbutanedioic acid • (2R,3S)-2-hydroxy-3-isopropyl-succinic acid • (2R,3S)-2-hydroxy-3-propan-2-yl-butanedioic acid • 3-ISOPROPYLMALIC ACID • (2R,3S)-2-hydroxy-3-(propan-2-yl)butanedioic acid • (2R,3S)-2-hydroxy-3-isopropylsuccinic acid • (2R,3S)-3-carboxy-2-hydroxy-4-methylpentanoic acid • (2R,3S)-3-isopropylmalic acid • 2-D-threo-hydroxy-3-carboxyisocaproic acid • CHEBI:43468 • C04411

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)

Ligandbook is described in

Jan Domański, Oliver Beckstein, Bogdan I. Iorga; Ligandbook: an online repository for small and drug-like molecule force field parameters, Bioinformatics, Volume 33, Issue 11, 1 June 2017, Pages 1747–1749, https://doi.org/10.1093/bioinformatics/btx037

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