Package name: 2-Methyl-1H-indole

Package ID: 502
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:10
Modified at 2016-09-03 23:05:10

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 23:05:10 | Modified at 2016-09-03 23:05:10 | [download zip]
Type Description Hash (SHA1)
Topology 2MI.itp f9eb3ab475afeb96f55826eb50324fbfae84123b
Structure 2MI.pdb 2c200e85d9e46b96422049db72f7065157848a0a

Compound details
Ligand code 2MI
Molecule identifier 690F39936BE536A0
Displayed name 2-Methyl-1H-indole
Canonical IUPAC name 2-methyl-1H-indole
Formula C9H9N
Molecular weight 131.18
Charge 0
Number of atoms 19
SMILES [NH]1C(=CC2=CC=CC=C12)C
PubChem CID 7224
CAS RN 95-20-5
Other names 2-Methyl-1H-indole • 95-20-5 • M51407_ALDRICH • 2MI • ZINC01088076 • ARONIS020142 • InChI=1/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H • AI3-03945 • EINECS 202-398-3 • Indole, 2-methyl- (8CI) • NSC 7514 • 1H-Indole, 2-methyl- • 2-Methylindole • Indole, 2-methyl- • NSC7514 • ST040425 • 67600_FLUKA

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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