| Package ID: 2810 | |
| Force-field: AMBER/GAFF | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:10:36 |
| Modified at | 2016-09-03 23:10:36 |
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_048_1.itp | 2b4a0931d742b3f32766cacb3b68c08d30318b4f |
| Topology | SAMPL4_048_1.top | 64091fe240ac23e556f1758930be927925d7c19b |
| Structure | SAMPL4_048_1.pdb | b3d77f094321a04b85b0b3e95460068fec363235 |
Compound details |
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| Ligand code | UNL |
| Molecule identifier | A65429347F60EBFF |
| Displayed name | 1,4-diaminoanthracene-9,10-dione |
| Canonical IUPAC name | 1,4-bis(azanyl)anthracene-9,10-dione |
| Formula | C14H10N2O2 |
| Molecular weight | 238.25 |
| Charge | 0 |
| Number of atoms | 28 |
| SMILES | C1(=C3C(=C(N)C=C1)C(C2=CC=CC=C2C3=O)=O)N |
| PubChem CID | 31420 |
| CAS RN | 128-95-0 |
| Other names | 1,4-diaminoanthracene-9,10-dione • 1,4-Diamino-9,10-anthraquinone • 168681-27-4 • 128-95-0 • 1,4-Diaminoanthrachinon • NSC7833 • NCIMech_000274 • 367834_ALDRICH • 1,4-Anthraquinonyldiamine • 1,4-DIAMINO-9,10-ANTHRACENEDIONE • 1,4-Diamino-9-10-anthraquinone • 1,4-Diaminoanthrachinon [Czech] • 1,4-Diaminoanthraquinone • 9,10-Anthracenedione, 1,4-diamino- • Acetate Red Violet R • Acetoquinone Light Heliotrope NL • Acetylon Fast Red Violet R • Amacel heliotrope R • Amaplast Red Violet P 2R • Anthraquinone, 1,4-diamino- • Artisil Direct Violet 2RP • Artisil Violet 2RP • C.I. 61100 • C.I. Disperse Violet 1 • C.I. Disperse Violet 9 • C.I. Solvent Violet 11 • CCRIS 5603 • Celanthrene Red Violet R • Celliton Fast Red Violet • Celliton Fast Red Violet R • Celliton Fast Red Violet RN • Celliton Fast Red Violet RNA-CF • Celliton Fast Violet R • Celutate Red Violet RH • Cibacet Violet 2R • Cibacet Violet E2R • Cibacete Violet 2R • Cilla Fast Red Violet RN • Diacelliton Fast Violet 5R • Disperse Violet K • Disperse violet 1 • Dispersive Violet K • Duranol Violet 2R • Duranol Violet 2R, 1,4-diamino- • EINECS 204-922-6 • Fenacet Fast Violet 5R • Gracet Violet 2R • Grasol Violet R • Interchem Acetate Red Violet RRLF • Interchem Acetate Violet R • Interchem Disperse Violet 2RH • Interchem Hisperse Violet 2RH • Krisolamine • Lurafix Red Violet RN • Microsetile Violet 3R • Mideton Fast Red Violet R • Miketon Fast Red Violet R • NSC 63807 • Nacelan Violet 4R • Nyloquinone Violet R • Oil Violet R • Oracet Violet 2R • Perliton Violet 3R • Resiren Violet TR • Seacyl Violet R • Sectacyl Violet Propyl • Serisol Brilliant Violet 2R • Setacyl Violet P-R • Setacyl Violet R • Setile Violet 3R • Solvent Violet 11 • Supracet Brilliant Violet 3R • Transetile Violet P 3R • InChI=1/C14H10N2O2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6H,15-16H • ZINC03902902 • AIDS-019222 • NSC63807 • AIDS019222 • NCI60_041728 • NCIOpen2_002876 • STOCK2S-01770 |
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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