| Package ID: 1484 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:07:22 |
| Modified at | 2016-09-03 23:07:22 |
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 | GOA-neutral.itp | 8b119f88afd173031d301c07559c56de70803229 |
| Structure | GOA-neutral.pdb | 383a93eeddc28464872e78a19f861998c2c074b3 |
Compound details |
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| Ligand code | GOA |
| Molecule identifier | 76A664DF32719A49 |
| Displayed name | 2-Hydroxyacetic acid |
| Canonical IUPAC name | 2-oxidanylethanoic acid |
| Formula | C2H4O3 |
| Molecular weight | 76.05 |
| Charge | 0 |
| Number of atoms | 9 |
| SMILES | C(=O)(O)CO |
| PubChem CID | 757 |
| CAS RN | 79-14-1 |
| Other names | 2-Hydroxyacetic acid • glycolic acid • 2-hydroxyethanoic acid • 259744-22-4 • 79-14-1 • 26124-68-5 • Acetic acid, hydroxy- (9CI) • GlyPure • GlyPure 70 • Glycocide • Glycolic acid (7CI,8CI) • alpha-Hydroxyacetic acid • NCGC00160612-01 • NCGC00160612-02 • G8284_SIAL • AIDS-059757 • AIDS059757 • 1-hydroxy-ethanoic acid • 420581_ALDRICH • LMFA01050148 • Glycolic acid solution • Poly(L-glycolic acid) • GOA • 46746_FLUKA • Poly(2-hydroxyacetic acid) • 457620_ALDRICH • Polyglycolide • 124737_SIAL • 420603_ALDRICH • ST5214401 • .alpha.-Hydroxyacetic acid • Acetic acid, hydroxy- • Glycollic acid • Hydroxyethanoic acid • NSC166 • WLN: QV1Q • C00160 • P1441_SIGMA • POLYGLYCOLIC ACID • CHEBI:17497 • Acetic acid, hydroxy-, homopolymer • Dexon (polyester) • Glycolic acid homopolymer • Glycolic acid, polyesters • Hydroxyacetic acid homopolymer • POLYGLYOXYLIC ACID • GLYCOLLATE • Polyglycollic acid • hydroxyacetic acid • InChI=1/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5 • 4-03-00-00571 (Beilstein Handbook Reference) • AI3-15362 • BRN 1209322 • Caswell No. 470 • EINECS 201-180-5 • EPA Pesticide Chemical Code 000101 • HSDB 5227 • Kyselina glykolova [Czech] • Kyselina hydroxyoctova [Czech] • NSC 166 • C03547 • omega-Hydroxy fatty 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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