Package name: n-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]-3-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl]propanamide

Package ID: 990
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.

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	C3Q.itp	e94fdd506dd80dbbc024660cd3682416f2b7069f
Structure	C3Q.pdb	e9bc949f784fa11e857b887accca5b4fe664a33a

Compound details
Ligand code	C3Q
Molecule identifier	6142BF1A3A606EBE
Displayed name	n-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]-3-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl]propanamide
Canonical IUPAC name
Formula	C33H49N3O3S
Molecular weight	567.83
Charge	0
Number of atoms	89
SMILES	C2(=C1C=CC=C(N(C)C)C1=CC=C2)[S](=O)(=O)NCCCCCCCCNC(=O)CCC45CC3CC(CC(C3)C4)C5
PubChem CID	—
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)