Package name: (2R)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate

Package ID: 1289
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:55
Modified at 2016-09-03 23:06:55

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 23:06:55 | Modified at 2016-09-03 23:06:55 | [download zip]
Type Description Hash (SHA1)
Topology DTY-ion-1.itp 260dd370f6edb7262b9f8b4279123d76fbfb24b1
Structure DTY-ion-1.pdb 8d2a2a415ddd0b08c123d8e7af0f2a8134e7802e

Compound details

Ligand code DTY
Molecule identifier 2CC5F0D33CB81A10
Displayed name (2R)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate
Canonical IUPAC name (2R)-2-azanyl-3-(4-hydroxyphenyl)propanoic acid
Formula C9H11NO3
Molecular weight 181.19
Charge 0
Number of atoms 24
SMILES [C@H]([NH3+])(C(=O)[O-])CC1=CC=C(O)C=C1
PubChem CID 71098
CAS RN 556-02-5
Other names (2R)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate • (2R)-2-ammonio-3-(4-hydroxyphenyl)propanoate • (2R)-2-ammonio-3-(4-hydroxyphenyl)propionate • ZINC00002234

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)