Package name: 1H-Indole

Package ID: 1636
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:42
Modified at 2016-09-03 23:07:42

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 23:07:42 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology IND.itp 219e49fdef405799b1830ad6ff65e8257ac00766
Structure IND.pdb 5d0c94fac721f9d7ebd554c8ac1dcd4d1915d652

Compound details
Ligand code IND
Molecule identifier 98B685724C408D4A
Displayed name 1H-Indole
Canonical IUPAC name 1H-indole
Formula C8H7N
Molecular weight 117.15
Charge 0
Number of atoms 16
SMILES [NH]1C=CC2=C1C=CC=C2
PubChem CID 798
CAS RN 120-72-9
Other names 1H-Indole • 120-72-9 • I3408_ALDRICH • INDOLE • 1-Benzo(b)pyrrole • 2,3-Benzopyrole • AI3-01540 • CCRIS 4421 • Caswell No. 498B • EINECS 204-420-7 • EPA Pesticide Chemical Code 025000 • FEMA No. 2593 • HSDB 599 • Indol [German] • Indole (natural) • NSC 1964 • INDOLE BENZO-PYRROLE • InChI=1/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9 • CHEBI:16881 • 2,3-Benzopyrrole • C00463 • SB 00587 • 1H-Benzo[b]pyrrole • 269077_ALDRICH • Benzo[b]pyrrole • LS-2832 • 442619_SUPELCO • W259306_ALDRICH • 1-Azaindene • 1-Benzazole • Benzopyrrole • Indol • Ketole • NSC1964 • WLN: T56 BMJ • 1H-Indole (9CI) • ZINC00895236 • Indole (8CI) • 57190_FLUKA • IND

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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