Package name: [(2R)-1-[(2S)-2-[(3-chlorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-3-phenyl-propan-2-yl]azanium

Package ID: 525
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:13
Modified at 2016-09-03 23:05:13

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 23:05:13 | Modified at 2016-09-03 23:05:13 | [download zip]
Type Description Hash (SHA1)
Topology 22U-ion-1.itp f91d577d3c25ecce6a01ddb0c9a8ac7869431945
Structure 22U-ion-1.pdb ea149971dab8d1440e0c58aadbb148cd8fed3bfa

Compound details
Ligand code 22U
Molecule identifier 4EA830DC3E9BAFB5
Displayed name [(2R)-1-[(2S)-2-[(3-chlorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-3-phenyl-propan-2-yl]azanium
Canonical IUPAC name [(2R)-1-[(2S)-2-[(3-chlorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-3-phenyl-propan-2-yl]azanium
Formula C21H25ClN3O2
Molecular weight 386.90
Charge 1
Number of atoms 52
SMILES C(=O)(N2[C@H](C(=O)NCC1=CC=CC(=C1)Cl)CCC2)[C@H]([NH3+])CC3=CC=CC=C3
PubChem CID 72199680
CAS RN 628262-82-8
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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