Package name: 2-(3-NITROPHENYL)ACETIC ACID

Package ID: 1931
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:23
Modified at 2016-09-03 23:08:23

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 23:08:23 | Modified at 2016-09-03 23:08:23 | [download zip]
Type Description Hash (SHA1)
Topology MNP-neutral.itp dba51096438e457514b52ca08d051e3d32e7997d
Structure MNP-neutral.pdb 3450ff1eac371b5f75113b3c08ca1e5855207cb4

Compound details
Ligand code MNP
Molecule identifier 2C59FBB10CF79C1C
Displayed name 2-(3-NITROPHENYL)ACETIC ACID
Canonical IUPAC name
Formula C8H7NO4
Molecular weight 181.15
Charge 0
Number of atoms 20
SMILES OC(=O)CC1=CC=CC(=C1)[N](=O)=O
PubChem CID —
CAS RN —
Other names 2-(3-NITROPHENYL)ACETIC ACID • 2-(3-nitrophenyl)ethanoic acid • 1877-73-2 • 103608_ALDRICH • ST5406230 • (m-Nitrophenyl)acetic acid • 3-Nitrobenzeneacetic acid • 3-Nitrophenylacetic acid • ACETIC ACID, (m-NITROPHENYL)- • BRN 2050088 • Benzeneacetic acid, 3-nitro- (9CI) • CCRIS 2337 • EINECS 217-512-7 • NSC 93911 • m-Nitrophenylacetic acid • Benzeneacetic acid, 3-nitro- • IVK/4030165 • MNP • NSC93911

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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