| Package ID: 1308 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:06:58 |
| Modified at | 2016-09-03 23:06:58 |
Abstract | |
| The topology was generated using MOL2FF. | |
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 | EDN-neutral.itp | 2d67ee6fea0ae0fc1162ee160dc7379e1e404cc5 |
| Structure | EDN-neutral.pdb | 219363b5700f1e636c810f944913f8bb065e34a3 |
Compound details |
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| Ligand code | EDN |
| Molecule identifier | 1302394949BFC17E |
| Displayed name | ethane-1,2-diamine |
| Canonical IUPAC name | ethane-1,2-diamine |
| Formula | C2H8N2 |
| Molecular weight | 60.10 |
| Charge | 0 |
| Number of atoms | 12 |
| SMILES | NCCN |
| PubChem CID | 3301 |
| CAS RN | 107-15-3 |
| Other names | ethane-1,2-diamine • ethyne-1,2-diamine • Oxalonitrile • CYANOGEN • 2-aminoethynylamine • Ethanedinitrile • 107-15-3 • 8030-24-8 • 85404-18-8 • 211750-61-7 • 460-19-5 • 15808-32-9 • 68845-05-6 • 27308-78-7 • 2074-87-5 • ETHANE,1,2-DIAMINO • InChI=1/C2H8N2/c3-1-2-4/h1-4H • E1521_SIGMA • (CN)2 • LS-431 • E1649_SIAL • NCCN • Cyano radical (CN) • 2-Aminoethylammonium chloride • EINECS 242-181-0 • 03550_FLUKA • Carbon nitride • Carbon nitride (C2N2) • Cyanogen (C2N2) • Cyanogen [UN1026] [Poison gas] • Cyanogene [French] • Dicyan • Dicyanogen • EINECS 207-306-5 • HSDB 2130 • Nitriloacetonitrile • Oxalic acid dinitrile • Oxalyl cyanide • Prussite • RCRA waste no. P031 • RCRA waste number P031 • UN1026 • Ethylenediamine, piperazine polymer • 240729_ALDRICH • 15068_RIEDEL • Cyanogen radical • Ethylene diamine • 41008_FLUKA • Ethylenediamine solution • NCGC00091527-01 • Carbon nitride radical • Ethylenediamine (USP/JP15) • C2N2 • CHEBI:29308 • 391085_ALDRICH • AIDS060575 • Carbon mononitride • 1,2-Diamino-ethaan [Dutch] • 1,2-Diamino-ethano [Italian] • 1,2-Diaminoaethan [German] • 1,2-Diaminoethane • 1,2-Ethanediamine • 1,2-Ethylenediamine • 4-04-00-01166 (Beilstein Handbook Reference) • AI3-24231 • Aethaldiamin [German] • Aethylenediamin [German] • Algicode 106L • Amerstat 274 • Aminophylline Injection • BRN 0605263 • CCRIS 5224 • Caswell No. 437 • Dimethylenediamine • EINECS 203-468-6 • EPA Pesticide Chemical Code 004205 • ETHYLENEDIAMINE • Ethyleendiamine [Dutch] • Ethylendiamine • Ethylene-diamine [French] • Ethylenediamine [JAN] • Ethylenediamine [UN1604] [Corrosive] • HSDB 535 • NCI-C60402 • UN1604 • beta-Aminoethylamine • oxalic nitrile • CHEBI:30347 • AIDS-060575 • Monocyanogen • D01114 • E26266_SIAL • 1,2-Ethanediamine, homopolymer • Cyanide radical • bis(nitridocarbon)(C--C) |
License |
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| Type | CC BY-SA – Creative Commons Attribution-Share Alike License | |
| Name | Bogdan I. Iorga | |
| (hidden) | ||
| Source | MOL2FF (http://mol2ff.icsn.cnrs-gif.fr) |
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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