Package name: N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-2-SULFONAMIDE

Package ID: 989
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:15
Modified at 2016-09-03 23:06:15

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 23:06:15 | Modified at 2016-09-03 23:06:15 | [download zip]
Type Description Hash (SHA1)
Topology C3M-neutral.itp f836fce8c3f933f7958195ca93c2e880d35f0560
Structure C3M-neutral.pdb 0c8b0a50905fc61da4ca8e21cc02fa79becca8ae

Compound details
Ligand code C3M
Molecule identifier 4D317BCCDBC483CD
Displayed name N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-2-SULFONAMIDE
Canonical IUPAC name N-[(2R,3S)-3-azanyl-2-oxidanyl-4-phenyl-butyl]naphthalene-2-sulfonamide
Formula C20H22N2O3S
Molecular weight 370.47
Charge 0
Number of atoms 48
SMILES [S](=O)(=O)(NC[C@H]([C@@H](N)CC1=CC=CC=C1)O)C3=CC=C2C=CC=CC2=C3
PubChem CID 9543486
CAS RN —
Other names N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-2-SULFONAMIDE • N-[(2R,3S)-3-amino-2-hydroxy-4-phenyl-butyl]naphthalene-2-sulfonamide • N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-naphthalenesulfonamide • C3M

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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