Package name: 2-[(2,3-Dimethylphenyl)amino]benzoic acid

Package ID: 193
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:03:50
Modified at 2016-09-03 23:03:50

Abstract

The topology was generated using MOL2FF, with user-defined charges. These charges were obtained using the protocol P2 from Beckstein et al. (J Comput Aided Mol Des, 2014, 28, 265-276): geometry optimization and electrostatic potential (ESP) fitting, using Jaguar (http:// www.schrodinger.com) at the LMP2/cc-pVTZ(-F) level; the charges for chemically equivalent atoms obtained from the Jaguar calculations output were generally not identical, and they were adjusted manually before further use.

Chemical structure
General view

 Detailed view

References
Authors: Beckstein O, Fourrier A, Iorga BI
Title: Prediction of hydration free energies for the SAMPL4 diverse set of compounds using molecular dynamics simulations with the OPLS-AA force field.
Journal: J Comput Aided Mol Des
Year: 2014 Mar
Volume: 28
Pages: 265-76
DOI: 10.1007/s10822-014-9727-1
Pubmed ID:   24557853
Comments:

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 23:03:50 | Modified at 2016-09-03 23:03:50 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_022_2.itp 0c51dd2dd58171b696ee4a8a0b4c2c3420006b9b
Structure SAMPL4_022_2.pdb b1a8950cc938d20b641b85a63dfa28de80c7a207

Compound details
Ligand code ID8
Molecule identifier 9033C497FBB05B7A
Displayed name 2-[(2,3-Dimethylphenyl)amino]benzoic acid
Canonical IUPAC name 2-[(2,3-dimethylphenyl)amino]benzoic acid
Formula C15H15NO2
Molecular weight 241.29
Charge 0
Number of atoms 33
SMILES N(C1=C(C=CC=C1)C(=O)O)C2=C(C(=CC=C2)C)C
PubChem CID 4044
CAS RN 61-68-7
Other names 2-[(2,3-Dimethylphenyl)amino]benzoic acid • 61-68-7 • Spectrum5_001341 • Spectrum_000174 • InChI=1/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18 • Prestwick0_000054 • BSPBio_002724 • SPBio_002128 • Spectrum4_001235 • SPECTRUM1501103 • Anthranilic acid, N-2,3-xylyl- • KBioSS_000654 • KBio2_000654 • KBio2_003222 • KBio2_005790 • MLS000069709 • SMR000058188 • M4267_SIGMA • KBioGR_001730 • 2-(2,3-Dimethylanilino)benzoic acid • AIDS-159978 • AIDS159978 • Benzoic acid, {2-[(2,3-dimethylphenyl)amino]-} • N-(2, 3-Dimethylphenyl)anthranilic acid • {2-[(2,} 3-Dimethylphenyl)amino]benzoic acid • DivK1c_000298 • BPBio1_000229 • 2-((2,3-Dimethylphenyl)amino)benzoic acid • 2-Diphenylaminecarboxylic acid, 2prime,3prime-dimethyl- • AGN-1255 • Ac. mefenamico [Italian] • Acide mefenamique [French] • Acide mefenamique [INN-French] • Acido mefenamico [INN-Spanish] • Acidum mefenamicum [INN-Latin] • D00151 • Mefenamic acid (JP15/USP/INN) • Ponstel (TN) • Bafameritin-M • Bafhameritin-M • Benzoic acid, 2-((2,3-dimethylphenyl)amino)- • Bonabol • CL 473 • CN 35355 • CN-35355 • Coslan • EINECS 200-513-1 • HL 1 • HSDB 3115 • INF 3355 • Lysalgo • Mefacit • Mefedolo • Mefenamic acid [USAN:BAN:INN:JAN] • Mefenaminsaeure [German] • Mephenamic acid • Mephenaminic acid • Methenamic acid • Mycasaal • SGCUT00005 • N-(2,3-Xylyl)-2-aminobenzoic acid • N-2,3-Xylylanthranilic acid • NSC 94437 • Namphen • Parkemed • Ponalar • Ponstan • Ponstan forte • Ponstel • Rolan • Tamany Bonsan • Tanston • Vialidon • Prestwick_506 • NCGC00022393-03 • to_000071 • NCGC00022393-04 • C02168 • Benzoic acid, 2-[(2,3-dimethylphenyl)amino]- • CI 473 • CI-473 • INF-3355 • N-(2,3-Xylyl)anthranilic acid • NSC94437 • Ponstil • Ponstyl • Pontal • WLN: QVR BMR B1 C1 • CAS-61-68-7 • NCGC00016278-01 • Anthranilic acid, N-(2,3-xylyl)- • Oprea1_193889 • BSPBio_000207 • SMP2_000141 • Prestwick3_000054 • Prestwick1_000054 • BRN 2216243 • KBio1_000298 • Spectrum2_001941 • IDI1_000298 • A1077/0050549 • KBio3_001944 • Spectrum3_001082 • SPBio_002001 • NINDS_000298 • N-(2,3-Dimethylphenyl)anthranilic acid • UNM000001233403 • Mefenamic acid • Prestwick2_000054 • NCGC00022393-05

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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