Package name: (2S)-2-amino-3-phenylpropanoic acid

Package ID: 2206
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:02
Modified at 2016-09-03 23:09:02

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 23:09:02 | Modified at 2016-10-29 12:09:10 | [download zip]
Type Description Hash (SHA1)
Topology PHE1.itp 9e3fee077af6bfdb793fed9edcf55dda1b5fac2b
Structure PHE1.pdb 4004459669f3b03345467c72f9c787fa199677d5

Compound details

Ligand code PHE1
Molecule identifier 264979E4B1024A55
Displayed name (2S)-2-amino-3-phenylpropanoic acid
Canonical IUPAC name (2S)-2-azanyl-3-phenyl-propanoic acid
Formula C9H11NO2
Molecular weight 165.19
Charge 0
Number of atoms 23
SMILES N[C@H](C(=O)O)CC1=CC=CC=C1
PubChem CID 6140
CAS RN 104993452800
Other names (2S)-2-amino-3-phenylpropanoic acid • (2S)-2-amino-3-phenyl-propanoic acid • (2S)-2-amino-3-phenyl-propionic acid • 5297-02-9 • 67675-33-6 • 10549-09-4 • L-PHENYLALININE • NSC 79477 • Phenylalanine (VAN) • Phenylalanine [USAN:INN:JAN] • Phenylalanine, L- • Phenylalaninum [Latin] • alpha-Amino-beta-phenylpropionic acid, L- • alpha-Aminohydrocinnamic acid, L- • beta-Phenyl-L-alanine • beta-Phenylalnine, (-)- • MTY • 78019_FLUKA • NCGC00095047-04 • D00021 • L-Phenylalanine (JP15) • Phenylalanine (USP/INN) • beta-phenylalanine • P5482_SIGMA • LS-1515 • W358509_ALDRICH • NCI9959 • NCGC00013103 • P2126_SIAL • NCIStruc2_000248 • NCGC00095047-01 • NCGC00095047-02 • NSC-9959 • CHEBI:17295 • P8740_SIAL • ST5406159 • PHA • (S)-(-)-Phenylalanine • alpha-aminohydrocinnamic acid • NCIStruc1_000204 • nchembio816-comp8 • (S)-alpha-Amino-beta-phenylpropionic acid • C00079 • (L)-Phenylalanine • (S)-2-Amino-3-phenylpropanoic acid • (S)-2-Amino-3-phenylpropionic acid • (S)-alpha-Amino-benzenepropanoic acid • (S)-alpha-Aminohydrocinnamic acid • 2-Amino-3-phenylpropionic acid, L- • Benzenepropanoic acid, alpha-amino-, (S)- • CCRIS 6767 • EINECS 200-568-1 • FEMA No. 3585 • Fenilalanina [Spanish] • HSDB 1825 • Hydrocinnamic acid, alpha-amino- • L-Alanine, 3-phenyl-

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)