Package name: (2R,3R,4R,5R)-3,4-DIHYDROXY-N,Nprime-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]-2,5-BIS(2-PHENYLETHYL)HEXANEDIAMIDE

Package ID: 918
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:06
Modified at 2016-09-03 23:06:06

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 23:06:06 | Modified at 2016-09-03 23:06:06 | [download zip]
Type Description Hash (SHA1)
Topology BLL.itp bb30ec74cbc0de53a26c25d35c87a27abb7bd7cd
Structure BLL.pdb 91a1a798c16d8ec97720cf7ca53f93ac21dcd683

Compound details

Ligand code BLL
Molecule identifier 0B235A11467A5151
Displayed name (2R,3R,4R,5R)-3,4-DIHYDROXY-N,Nprime-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]-2,5-BIS(2-PHENYLETHYL)HEXANEDIAMIDE
Canonical IUPAC name (2R,3R,4R,5R)-3,4-bis(oxidanyl)-N,Nprime-bis[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-2,5-bis(2-phenylethyl)hexanediamide
Formula C40H44N2O6
Molecular weight 648.80
Charge 0
Number of atoms 92
SMILES C(=O)(N[C@H]2C1=CC=CC=C1C[C@H]2O)[C@@H]([C@@H](O)[C@H](O)[C@H](C(=O)N[C@H]4C3=CC=CC=C3C[C@H]4O)CCC5=CC=CC=C5)CCC6=CC=CC=C6
PubChem CID 449129
CAS RN
Other names (2R,3R,4R,5R)-3,4-DIHYDROXY-N,Nprime-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]-2,5-BIS(2-PHENYLETHYL)HEXANEDIAMIDE • (2R,3R,4R,5R)-3,4-dihydroxy-N,Nprime-bis[(1S,2R)-2-hydroxyindan-1-yl]-2,5-bis(2-phenylethyl)hexanediamide • (2R,3R,4R,5R)-3,4-dihydroxy-N,Nprime-bis[(1S,2R)-2-hydroxy-1-indanyl]-2,5-bis(2-phenylethyl)hexanediamide • (2R,3R,4R,5R)-3,4-dihydroxy-N,Nprime-bis[(1S,2R)-2-hydroxyindan-1-yl]-2,5-bis(2-phenylethyl)adipamide • Diol-Based HIV-1 protease inhibitor 4 • BLL

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)