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

Package ID: 941
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 23:06:09 | Modified at 2016-09-03 23:06:09 | [download zip]
Type Description Hash (SHA1)
Topology BPJ.itp be02576591ed78716dbad8c5747f7d0e1fe17a75
Structure BPJ.pdb af72d80758f43e1bfd71d47b223eecd5a01eca54

Compound details
Ligand code BPJ
Molecule identifier F80601FC7AE0624C
Displayed name (9S,10S,11S)-9,10,11,12-tetrahydrobenzo[c]phenanthrene-9,10,11-triol
Canonical IUPAC name (2S,3S,4S)-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 5287835
CAS RN —
Other names (9S,10S,11S)-9,10,11,12-tetrahydrobenzo[c]phenanthrene-9,10,11-triol • BPJ • (1R)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-2,3,4-TRIOL • 1R-TRANS-ANTI-BENZO[C]PHENANTHRENE

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

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