Package name: 9H-pyrido[5,4-b]indole-3-carboxylic acid

Package ID: 2858
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:43
Modified at 2016-09-03 23:10:43

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 23:10:43 | Modified at 2016-09-03 23:10:43 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL5_060.itp 4ecb6d4427c388850409cc9a1605d710af3baf9c
Structure SAMPL5_060.pdb 57b7f7ce171f4c9ff1c11370de9290fe5792b3e1

Compound details
Ligand code UNL
Molecule identifier 200762C747D7EA2A
Displayed name 9H-pyrido[5,4-b]indole-3-carboxylic acid
Canonical IUPAC name 9H-pyrido[3,4-b]indole-3-carboxylic acid
Formula C12H8N2O2
Molecular weight 212.21
Charge 0
Number of atoms 24
SMILES [NH]1C3=C(C2=CC=CC=C12)C=C(N=C3)C(=O)O
PubChem CID 173262
CAS RN 74214-63-4
Other names 9H-pyrido[5,4-b]indole-3-carboxylic acid • 9H-$b-carboline-3-carboxylic acid • 74214-63-4 • EU-0087313 • 9H-.Beta.-Carboline-3-carboxylic acid • AIDS-131516 • AIDS131516 • NSC623957 • 9H-Pyrido(3,4-b)indole-3-carboxylic acid • Carboline-3-carboxylic acid • beta-Carboline carboxylic acid • NCI60_007176

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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"Never, I said never, compare with experiment" (Magnus Bergh)