Package name: 5-[1-[3-(1-azacyclotridec-1-yl)propyl]-4-[3-nitro-4,5-bis(oxidanyl)phenyl]pyrrol-3-yl]-3-nitro-benzene-1,2-diol

Package ID: 2930
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2017-12-21 08:23:39
Modified at	2017-12-21 08:23:39
Abstract
OPLS-AA parameterization of compound ICSN3250 was carried out using MOL2FF.

Chemical structure
General view	Detailed view

References

No citations associated with these parameters.

Files and history

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Version 1 created at 2017-12-21

preprocessor output "grompp-compatible"

Type	Description	Hash (SHA1)
Topology	ICSN3250.itp	d62ffde4d89d3c70eaaf5d817db18f44f9a144d3
Structure	ICSN3250.pdb	1941ae5a21dd516d52327cd11f55abbd6b29d33e

Compound details
Ligand code	UNL
Molecule identifier	ICSN3250
Displayed name	5-[1-[3-(1-azacyclotridec-1-yl)propyl]-4-[3-nitro-4,5-bis(oxidanyl)phenyl]pyrrol-3-yl]-3-nitro-benzene-1,2-diol
Canonical IUPAC name	5-[1-[3-(1-azacyclotridec-1-yl)propyl]-4-[3-nitro-4,5-bis(oxidanyl)phenyl]pyrrol-3-yl]-3-nitro-benzene-1,2-diol
Formula	C31H39N4O8
Molecular weight	595.67
Charge	-1
Number of atoms	82
SMILES	[O-]C1=C(C=C(C2=CN(C=C2C3=CC(O)=C(C(N(=O)=O)=C3)[O-])CCC[NH+]4CCCCCCCCCCCC4)C=C1N(=O)=O)O
PubChem CID	73602840
CAS RN	—
Other names

License
Type	CC BY-SA – Creative Commons Attribution-Share Alike License
Name	Bogdan I. Iorga
Email	(hidden)
Source	MOL2FF