| Package ID: 2813 | |
| 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_051_1.itp | 61c0a195c0a9f85a436aa3dfaa5bc899f7b2f772 |
| Topology | SAMPL4_051_1.top | 8481c61c7d08410bc933316a45eceded0432fa6e |
| Structure | SAMPL4_051_1.pdb | dfdddd34548046c2ac242dc97eb4a792c9973776 |
Compound details |
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| Ligand code | UNL |
| Molecule identifier | 4E563159D86D6512 |
| Displayed name | 1-amino-4-hydroxyanthracene-9,10-dione |
| Canonical IUPAC name | 1-azanyl-4-oxidanyl-anthracene-9,10-dione |
| Formula | C14H9NO3 |
| Molecular weight | 239.23 |
| Charge | 0 |
| Number of atoms | 27 |
| SMILES | C1(=CC=C(C3=C1C(C2=CC=CC=C2C3=O)=O)O)N |
| PubChem CID | 8323 |
| CAS RN | 116-85-8 |
| Other names | 1-amino-4-hydroxyanthracene-9,10-dione • 1-amino-4-hydroxy-anthracene-9,10-dione • 1-amino-4-hydroxy-9,10-anthraquinone • 116-85-8 • 54466-29-4 • 1-Amino-4-oxyanthraquinone • 1a-4oa • NSC1485 • SBB003221 • WLN: L C666 BV IVJ DZ GQ • EU-0033405 • ZINC03860170 • 1-AMINO-4-HYDROXYANTHRAQUINONE • 1-Amino-4-hydroxy-9,10-anthracenedione • 1-Amino-4-oxyanthraquinone [Russian] • 1-Hydroxy-4-aminoanthraquinone • 1A-4OA [Russian] • 4-Amino-1-hydroxyanthraquinone • 4-Hydroxy-1-anthraquinonylamine • 9,10-Anthracenedione, 1-amino-4-hydroxy- • AI3-16425 • Acetate Fast Red 2B • Acetoquinone Light Gooseberry RL • Acetylon Fast Pink B • Amacel Pink B • Anthraquinone, 1-amino-4-hydroxy- • Artisil Direct Red 3BP • Artisil Red 3BP • BRN 2216557 • C.I. 60710 • C.I. Disperse Red 15 • C.I. Solvent Red 53 • CCRIS 5601 • MLS000584985 • SMR000112551 • Celanthrene Red 3BN • Celliton Fast Pink BA-CF • Celliton Fast Pink BN • Celutate Pink B • Celutate Pink BN • Celutate Pink BY • Cerven disperzni 15 [Czech] • Cibacet Red 3B • Cibacet Red E3B • Cibacete Red 3B • Cilla Fast Pink BN • Diacelliton Fast Pink B • Disperse Fast Pink B • Disperse Red 15 • Disperse Red 25 • Disperse Red 2S • Dispersol Orange D-G • Duranol Red 2B • EINECS 204-163-0 • Fenacet Fast Pink B • Interchem Acetate Pink BLF • Interchem Hisperse Pink BH • Microsetile Pink BN • NSC 1485 • Nacelan Pink B • Neosetile Pink BN • Oracet Red 3B • Para M • Perliton Pink 3B • Serisol Fast Red 2B • Setacyl Pink 3B • Supracet Brilliant Red 2B • CI 60710 • Calcosyn Pink B |
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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