Package name: (2S,4S)-2,4-diamino-1,5-di(phenyl)pentan-3-ol

Package ID: 1083
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:27
Modified at 2016-09-03 23:06:27

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 23:06:27 | Modified at 2016-10-29 11:59:46 | [download zip]
Type Description Hash (SHA1)
Topology COR-neutral.itp c475ce7ae4b65a5b029cd9cec5234579b853558f
Structure COR-neutral.pdb 57dba899531d71c7539502ff8ad532ecccf5115d

Compound details
Ligand code COR
Molecule identifier E039EF08DB731AB1
Displayed name (2S,4S)-2,4-diamino-1,5-di(phenyl)pentan-3-ol
Canonical IUPAC name (2S,4S)-2,4-bis(azanyl)-1,5-diphenyl-pentan-3-ol
Formula C17H22N2O
Molecular weight 270.37
Charge 0
Number of atoms 42
SMILES N[C@@H](CC1=CC=CC=C1)[C@H]([C@@H](N)CC2=CC=CC=C2)O
PubChem CID 452307
CAS RN 129822-17-9
Other names (2S,4S)-2,4-diamino-1,5-di(phenyl)pentan-3-ol • 129822-17-9 • AIDS001660 • L-Arabinitol, 2,4-diamino-1,2,4,5-tetradeoxy-1,5-diphenyl- • 2,4-DIAMINO-1,5-DIPHENYL-3-HYDROXYPENTANE • COR • 2,4-Diamino-1,5-diphenyl-3-pentanol • A 74702 • A-74702 • AIDS-001660

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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