Package name: 2-[[2,3-bis(oxidanyl)phenyl]methyl-[2-[2-hydroxy-2-oxoethyl-[(2-hydroxyphenyl)methyl]amino]ethyl]amino]ethanoic acid

Package ID: 908
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:04
Modified at 2016-09-03 23:06:04

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 23:06:04 | Modified at 2016-09-03 23:06:04 | [download zip]
Type Description Hash (SHA1)
Topology BHR-neutral.itp a25058faca6601aa7bedeea0240e6cc0d2e2e6fd
Structure BHR-neutral.pdb 403f930861ee3d598cc281a3c04e53e5dc052c0c

Compound details
Ligand code BHR
Molecule identifier C3C86D792471BB53
Displayed name 2-[[2,3-bis(oxidanyl)phenyl]methyl-[2-[2-hydroxy-2-oxoethyl-[(2-hydroxyphenyl)methyl]amino]ethyl]amino]ethanoic acid
Canonical IUPAC name 2-[[2,3-bis(oxidanyl)phenyl]methyl-[2-[2-hydroxy-2-oxoethyl-[(2-hydroxyphenyl)methyl]amino]ethyl]amino]ethanoic acid
Formula C20H24N2O7
Molecular weight 404.42
Charge 0
Number of atoms 53
SMILES C(N(CC1=C(O)C=CC=C1)CCN(CC(=O)O)CC2=CC=CC(=C2O)O)C(O)=O
PubChem CID 46891678
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)

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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