Package name: 4-DIMETHYLAMINOBENZOIC ACID

Package ID: 2603
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:02
Modified at 2016-09-03 23:10:02

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 23:10:03 | Modified at 2016-09-03 23:10:03 | [download zip]
Type Description Hash (SHA1)
Topology XP1-neutral.itp 5312ed8a4b1ed338e45ef50edb88670846cebcc7
Structure XP1-neutral.pdb 05ffb972f0e4012620267091a82d5aac47db8063

Compound details

Ligand code XP1
Molecule identifier 0E00D8B64351A95F
Displayed name 4-DIMETHYLAMINOBENZOIC ACID
Canonical IUPAC name 4-(dimethylamino)benzoic acid
Formula C9H11NO2
Molecular weight 165.19
Charge 0
Number of atoms 23
SMILES CN(C1=CC=C(C=C1)C(=O)O)C
PubChem CID 12092
CAS RN 619-84-1
Other names 4-DIMETHYLAMINOBENZOIC ACID • 619-84-1 • 4-(Dimethylamino)benzoic acid • Benzoic acid, 4-(dimethylamino)- • Benzoic acid, p-(dimethylamino)- • N,N-Dimethyl-4-aminobenzoic acid • N,N-Dimethyl-p-aminobenzoic acid • NSC16596 • p-(Dimethylamino)benzoic acid • p-N,N-(Dimethylamino)benzoic acid • ST5213889 • p-Dimethylaminobenzoic acid • 39110_FLUKA • AIDS-020033 • AIDS020033 • EINECS 210-615-8 • NSC 16596 • p-Dimethylamino benzoic acid • D139459_ALDRICH • 275654_ALDRICH

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)