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


OPLS-AA parameterization of compound ICSN3250 was carried out using MOL2FF.

Chemical structure

General view

Detailed view


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

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Version 1 created at 2017-12-21

Score N/A

Computed validation values

preprocessor output "grompp-compatible"
Created at 2017-12-21 08:23:39 | Modified at 2017-12-21 08:23:39 | [download zip]
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
PubChem CID 73602840
Other names


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