Package name: (2R)-2-amino-3-(phenylmethylsulfanyl)propanoic acid

Package ID: 887
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:02
Modified at 2016-09-03 23:06:02

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 23:06:02 | Modified at 2016-09-03 23:06:02 | [download zip]
Type Description Hash (SHA1)
Topology BCS-neutral.itp 29de8502f182a393fdc6b764c256a2b76735d59e
Structure BCS-neutral.pdb 4766b0b07d9a593018e9eec67b2b82dfb1cca893

Compound details
Ligand code BCS
Molecule identifier BBEA44E3C1B9FA28
Displayed name (2R)-2-amino-3-(phenylmethylsulfanyl)propanoic acid
Canonical IUPAC name (2R)-2-azanyl-3-(phenylmethylsulfanyl)propanoic acid
Formula C10H13NO2S
Molecular weight 211.28
Charge 0
Number of atoms 27
SMILES S(C[C@H](N)C(=O)O)CC1=CC=CC=C1
PubChem CID 193613
CAS RN 25988-62-9
Other names (2R)-2-amino-3-(phenylmethylsulfanyl)propanoic acid • (2R)-2-amino-3-(phenylmethylthio)propanoic acid • (2R)-2-amino-3-(benzylthio)propionic acid • 25988-62-9 • S-Benzyl-L-cysteine • B19800_ALDRICH • BCS • BENZYLCYSTEINE • NCGC00013519 • NSC-43125 • AIDS-136639 • AIDS136639 • NSC638614 • SBB007644 • S-Benzylcysteine • L-Cysteine, S-(phenylmethyl)-, homopolymer • Poly-S-benzyl-L-cysteine • NCIStruc2_000344 • NCI43125 • NCIStruc1_000381 • Poly-S-benzylcysteine

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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