| Package ID: 1855 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:08:13 |
| Modified at | 2016-09-03 23:08:13 |
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 | MAE-neutral.itp | b1062c4eb09d3a34ffddd85b81930a6f75458741 |
| Structure | MAE-neutral.pdb | 25b48ad610506f53c04c1b908ff25dbebe364ee5 |
Compound details |
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| Ligand code | MAE |
| Molecule identifier | 9676BB68E9D4C3E3 |
| Displayed name | 10237-70-4 |
| Canonical IUPAC name | (Z)-but-2-enedioic acid |
| Formula | C4H4O4 |
| Molecular weight | 116.07 |
| Charge | 0 |
| Number of atoms | 12 |
| SMILES | OC(=O)\C=C/C(=O)O |
| PubChem CID | 444266 |
| CAS RN | 10237-70-4 |
| Other names | 10237-70-4 • 44742-89-4 • 68307-91-5 • Butenedioic acid, (Z)- • NSC25940 • WLN: QV1U1VQ-C • cis-1,2-Ethylenedicarboxylic acid • NCGC00090970-01 • M0375_SIAL • 2-butenedioic acid, (2Z)- • InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1 • C01384 • cis-2-Butenedioic acid • Scotchbond Multipurpose Etchant • 2-Butenedioic acid (2Z)- • 2-Butenedioic acid (Z)- (9CI) • 4-02-00-02199 (Beilstein Handbook Reference) • AI3-01002 • BRN 0605762 • CCRIS 1115 • EINECS 203-742-5 • HSDB 666 • Kyselina maleinova [Czech] • Maleic acid [NA2215] [Corrosive] • Maleinic acid • Malenic acid • NA2215 • NSC 25940 • 2-Butenedioic acid (2Z)-, monocastor oil alkyl esters • Maleic anhydride, mono(castor oil) ester • ST5213949 • AIDS-025527 • 63189_FLUKA • MAE • Maleic acid (8CI) • (2Z)-but-2-enedioic acid • (Z)-butenedioic acid • CHEBI:18300 • H2male • cis-but-2-enedioic acid • Maleic acid [NA2215] [Corrosive] • Malezid CM • AIDS025527 • 2-Butenedioic acid (2Z)- (9CI) • (Z)-2-BUTENEDIOIC ACID • 1,2-Ethylenedicarboxylic acid, (Z) • 2-Butenedioic acid (Z)- • 2-Butenedioic acid, (Z)- |
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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