Package name: (2R)-2-azaniumyl-3-hydroxypropanoate

Package ID: 1278
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:53
Modified at 2016-09-03 23:06:53

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 23:06:53 | Modified at 2016-09-03 23:06:53 | [download zip]
Type Description Hash (SHA1)
Topology DSN-ion-1.itp 33f66f5a7fc3a0018fe2924014ac13cf23270869
Structure DSN-ion-1.pdb 592e580902b04107e620f025a1d8c6bec5827d45

Compound details
Ligand code DSN
Molecule identifier CD189CC21B124299
Displayed name (2R)-2-azaniumyl-3-hydroxypropanoate
Canonical IUPAC name (2R)-2-azanyl-3-oxidanyl-propanoic acid
Formula C3H7NO3
Molecular weight 105.09
Charge 0
Number of atoms 14
SMILES [C@H]([NH3+])(C(=O)[O-])CO
PubChem CID 71077
CAS RN 312-84-5
Other names (2R)-2-azaniumyl-3-hydroxypropanoate • (2R)-2-azaniumyl-3-hydroxy-propanoate • (2R)-2-ammonio-3-hydroxypropanoate • (2R)-2-ammonio-3-hydroxy-propionate • CHEBI:35247 • D-serine zwitterion • ZINC00895342

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

Actions
Documentation
Support

"May the Force Be With You" (Star Wars)