Package name: (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoic acid

Package ID: 607
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:23
Modified at 2016-09-03 23:05:23

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 23:05:23 | Modified at 2016-09-03 23:05:23 | [download zip]
Type Description Hash (SHA1)
Topology 34H-neutral.itp 677df9ecdc55b413713e645970c8f562a53b694f
Structure 34H-neutral.pdb b339fbee299f01c23fcd61f48cfb374eaa36a78b

Compound details
Ligand code 34H
Molecule identifier DAEBBED993E61ED9
Displayed name (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoic acid
Canonical IUPAC name (2R)-3-(4-hydroxyphenyl)-2-oxidanyl-propanoic acid
Formula C9H10O4
Molecular weight 182.18
Charge 0
Number of atoms 23
SMILES C(=O)(O)[C@H](O)CC1=CC=C(O)C=C1
PubChem CID 440177
CAS RN —
Other names (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoic acid • (2R)-2-hydroxy-3-(4-hydroxyphenyl)propionic acid • C03964 • CHEBI:16003 • (R)-3-(4-hydroxyphenyl)lactic acid

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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