Package name: (2S)-2-amino-3-(4-nitrophenyl)propanoic acid

Package ID: 2245
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:07
Modified at 2016-09-03 23:09:07

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 23:09:07 | Modified at 2016-10-29 12:09:10 | [download zip]
Type Description Hash (SHA1)
Topology PPN-neutral.itp 847ce650694cd8417d2ce7548e1065aac74db19d
Structure PPN-neutral.pdb 9e7ae069aec6b9094150b1b5df253ad232131f39

Compound details
Ligand code PPN
Molecule identifier 237F6547EFC2F731
Displayed name (2S)-2-amino-3-(4-nitrophenyl)propanoic acid
Canonical IUPAC name
Formula C9H10N2O4
Molecular weight 210.19
Charge 0
Number of atoms 25
SMILES N[C@H](C(=O)O)CC1=CC=C(C=C1)[N](=O)=O
PubChem CID 13706
CAS RN 949-99-5
Other names (2S)-2-amino-3-(4-nitrophenyl)propanoic acid • (2S)-2-amino-3-(4-nitrophenyl)propionic acid • 949-99-5 • L-p-Nitrophenylalanine • NSC 152925 • p-Nitrophenylalanine • RJC 02057 • Maybridge1_006682 • AL061-1 • 4-14-00-01677 (Beilstein Handbook Reference) • 4-Nitro-3-phenyl-L-alanine • 4-Nitro-L-phenylalanine • ALANINE, 3-(p-NITROPHENYL)-, L- • BRN 2809673 • EINECS 213-446-8 • L-3-(p-Nitrophenyl)alanine • L-4-Nitrophenylalanine • L-Phenylalanine, 4-nitro- (9CI) • L-beta-Nitrophenylalanine

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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