Package name: (9R,10R,11R)-9,10,11,12-tetrahydrobenzo[c]phenanthrene-9,10,11-triol

Package ID: 940
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:08
Modified at 2016-09-03 23:06:08

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 23:06:08 | Modified at 2016-09-03 23:06:08 | [download zip]
Type Description Hash (SHA1)
Topology BPI.itp a62d5a57f4bd94792a9fc29d1e6d96fa703170b0
Structure BPI.pdb d8a58927298010b66f9d9fde7ef0ac2041b23baa

Compound details
Ligand code BPI
Molecule identifier D3EF72FEC75AC6BE
Displayed name (9R,10R,11R)-9,10,11,12-tetrahydrobenzo[c]phenanthrene-9,10,11-triol
Canonical IUPAC name (2R,3R,4R)-1,2,3,4-tetrahydrobenzo[c]phenanthrene-2,3,4-triol
Formula C18H16O3
Molecular weight 280.32
Charge 0
Number of atoms 37
SMILES O[C@@H]2CC1=C3C(=CC=C1[C@@H](O)[C@@H]2O)C=CC4=C3C=CC=C4
PubChem CID 5287834
CAS RN —
Other names (9R,10R,11R)-9,10,11,12-tetrahydrobenzo[c]phenanthrene-9,10,11-triol • (1S)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-2,3,4-TRIOL • 1S-TRANS-ANTI-BENZO[C]PHENANTHRENE • BPI

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

Actions
Documentation
Support

"Every Sperm is Sacred" (Monty Python)