| Package ID: 2784 | |
| Force-field: AMBER/GAFF | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:10:32 |
| Modified at | 2016-09-03 23:10:32 |
Abstract | |
| The topology was generated using AmberTools15, following the protocol described at http://ambermd.org/tutorials/basic/tutorial4b/ with AM1-BCC charges, and subsequently converted into Gromacs format using ACPYPE. | |
Chemical structure |
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General view |
Detailed view
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References |
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No citations associated with these parameters. | |
These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).
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.
Score 1/5 "These parameters are not validated yet"
Computed validation values
| Type | Description | Hash (SHA1) |
|---|---|---|
| Topology | SAMPL4_022_1.itp | 132198239b199042539480298232a6829ded4736 |
| Topology | SAMPL4_022_1.top | 34577b8cc2f528fa256d3334fd1dcb68f0bb7196 |
| Structure | SAMPL4_022_1.pdb | 462805b098742ae0e2a4095aad32b31044f9f885 |
Compound details |
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| 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=CC=CC(=C2C)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 |
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| Type | CC BY-SA – Creative Commons Attribution-Share Alike License | |
| Name | Bogdan I. Iorga | |
| (hidden) | ||
| Source | Antechamber/ACPYPE |
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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