Package name: 2-(3-hydroxyphenyl)acetic acid

Package ID: 571
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:19
Modified at 2016-09-03 23:05:19

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 23:05:19 | Modified at 2016-09-03 23:05:19 | [download zip]
Type Description Hash (SHA1)
Topology 3HP-neutral.itp 462167ad92bf8de48b70d1f39f01c7de7c4de276
Structure 3HP-neutral.pdb e3db6ad52f34ac2fff1d9c6b3b2549ace8316816

Compound details
Ligand code 3HP
Molecule identifier C00BDE3A6A18C344
Displayed name 2-(3-hydroxyphenyl)acetic acid
Canonical IUPAC name 2-(3-hydroxyphenyl)ethanoic acid
Formula C8H8O3
Molecular weight 152.15
Charge 0
Number of atoms 19
SMILES OC(=O)CC1=CC=CC(=C1)O
PubChem CID 12122
CAS RN 621-37-4
Other names 2-(3-hydroxyphenyl)acetic acid • 2-(3-hydroxyphenyl)ethanoic acid • 621-37-4 • 3HP • 56130_FLUKA • (3-Hydroxyphenyl)acetic acid • (m-Hydroxyphenyl)acetic acid • 3-Hydroxybenzeneacetic acid • Acetic acid, (m-hydroxyphenyl)- • Benzeneacetic acid, 3-hydroxy- • Metahydroxy phenylacetic acid • NSC14360 • 3-Hydroxyphenylacetic acid • Acetic acid, (m-hydroxyphenyl)- (8CI) • Benzeneacetic acid, 3-hydroxy- (9CI) • EINECS 210-684-4 • M-HYDROXYPHENYLACETIC ACID • NSC 14360 • 3-Hydroxyphenylacetate • C05593 • H49901_ALDRICH • CHEBI:17445 • InChI=1/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11

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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