Package name: (2R)-2-azanyl-3-(3-chloranyl-4-oxidanyl-phenyl)propanoic acid

Package ID: 581
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:20
Modified at 2016-09-03 23:05:20

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 23:05:20 | Modified at 2016-09-03 23:05:20 | [download zip]
Type Description Hash (SHA1)
Topology 3MY-ion-1.itp 49fb76d42d420dcb306338ca8d7d40821189694e
Structure 3MY-ion-1.pdb 751bbf69e3a27c15db5b36e8a21be5c0a5000272

Compound details
Ligand code 3MY
Molecule identifier A77896C6FFC6AEF9
Displayed name (2R)-2-azanyl-3-(3-chloranyl-4-oxidanyl-phenyl)propanoic acid
Canonical IUPAC name (2R)-2-azanyl-3-(3-chloranyl-4-oxidanyl-phenyl)propanoic acid
Formula C9H10ClNO3
Molecular weight 215.64
Charge 0
Number of atoms 24
SMILES [C@H]([NH3+])(C(=O)[O-])CC1=CC(=C(O)C=C1)Cl
PubChem CID 10632475
CAS RN 162599-96-4
Other names

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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