| Package ID: 1669 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:07:47 |
| Modified at | 2016-09-03 23:07:47 |
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 | IVA-neutral.itp | 3cd15d9922fec8978e9dee944b58a0e51e8d677b |
| Structure | IVA-neutral.pdb | 63d449d778f009740f847e2b4e98a931032570e3 |
Compound details |
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| Ligand code | IVA |
| Molecule identifier | C5E74C9790A91DAA |
| Displayed name | 3-Methylbutanoic acid |
| Canonical IUPAC name | 3-methylbutanoic acid |
| Formula | C5H10O2 |
| Molecular weight | 102.13 |
| Charge | 0 |
| Number of atoms | 17 |
| SMILES | C(=O)(O)CC(C)C |
| PubChem CID | 10430 |
| CAS RN | 503-74-2 |
| Other names | 3-Methylbutanoic acid • 3-Methylbutyric acid • 92634-50-9 • 35915-22-1 • 503-74-2 • InChI=1/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7 • 3,4-Diisovaleryl adrenaline • 3-methyl-butanoic acid • Isobutylformic acid • METHYLBUTANOIC ACID • Isovalerianic acid • .beta.-Methylbutyric acid • 3-Methylbutyrate • 4-02-00-00895 (Beilstein Handbook Reference) • Acetic acid, isopropyl- • BRN 1098522 • EINECS 207-975-3 • FEMA No. 3102 • FEMA Number: 3102 • Isopropylacetic acid • Isovalerianic • NSC62783 • WLN: QV1Y1&1 • Isovaleric acid (natural) • Kyselina isovalerova [Czech] • NSC 62783 • beta-Methylbutyric acid • LS-2386 • LMFA01020181 • W310204_ALDRICH • Butanoic acid, 3-methyl-, (R)- • W310212_ALDRICH • ST5213941 • 3-Methylbuttersaeure • CHEBI:28484 • Isovaleriansaeure • Iva • C08262 • Isovaleric acid • AI3-24132 • Butanoic acid, 3-methyl- • Butyric acid, 3-methyl- • Delphinic acid • Isopentanoic acid • HSDB 629 • 129542_ALDRICH • 59850_FLUKA • Isobutyl formic acid |
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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