Package name: 3,7-DIHYDROXYNAPHTHALENE-2-CARBOXYLIC ACID

Package ID: 915
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:05
Modified at 2016-09-03 23:06:05

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 23:06:05 | Modified at 2016-09-03 23:06:05 | [download zip]
Type Description Hash (SHA1)
Topology BIK-neutral.itp 94b834dbc11f37a529418eec24b91360ed489c92
Structure BIK-neutral.pdb b7e6a718c6b577267789c3c7aad94e6b26903d48

Compound details
Ligand code BIK
Molecule identifier 3D36ABAE1A33F2FA
Displayed name 3,7-DIHYDROXYNAPHTHALENE-2-CARBOXYLIC ACID
Canonical IUPAC name 3,7-bis(oxidanyl)naphthalene-2-carboxylic acid
Formula C11H8O4
Molecular weight 204.18
Charge 0
Number of atoms 23
SMILES OC(=O)C1=C(O)C=C2C(=C1)C=C(O)C=C2
PubChem CID 736299
CAS RN 83511-07-3
Other names 3,7-DIHYDROXYNAPHTHALENE-2-CARBOXYLIC ACID • 3,7-dihydroxy-2-naphthalenecarboxylic acid • 3,7-DIHYDROXY-2-NAPHTHOIC ACID • 275271_ALDRICH • ST5319970 • BIK • 37798_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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