Package name: (5R,7S)-N-[8-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]octyl]-3-oxidanyl-adamantane-1-carboxamide

Package ID: 2351
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:09:23
Modified at	2016-09-03 23:09:23
Abstract
The topology was generated using MOL2FF.

Chemical structure
General view	Detailed view

References

No citations associated with these parameters.

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

preprocessor output "grompp-compatible"

Type	Description	Hash (SHA1)
Topology	SAW.itp	2aac4ebc24d521d379a6c1140834b852a53c4cfe
Structure	SAW.pdb	e4f6b495401cffdfd9b7ed2dee2612cd2e687610

Compound details
Ligand code	SAW
Molecule identifier	8B962513DC90FDF4
Displayed name	(5R,7S)-N-[8-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]octyl]-3-oxidanyl-adamantane-1-carboxamide
Canonical IUPAC name	(5R,7S)-N-[8-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]octyl]-3-oxidanyl-adamantane-1-carboxamide
Formula	C31H45N3O4S
Molecular weight	555.77
Charge	0
Number of atoms	84
SMILES	C2(=C1C=CC=C(N(C)C)C1=CC=C2)[S](=O)(=O)NCCCCCCCCNC(=O)C35C[C@@H]4C[C@@H](CC(O)(C3)C4)C5
PubChem CID	46943427
CAS RN	—
Other names

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)