| Package ID: 1518 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:07:26 |
| Modified at | 2016-09-03 23:07:26 |
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 | HCI-neutral.itp | feeec9a35e83b054386f4bc0a67e1c122b8782ac |
| Structure | HCI-neutral.pdb | 9d5e4aac21628a67d14e6f51df893e0ff32dc04b |
Compound details |
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| Ligand code | HCI |
| Molecule identifier | DEEB79DBA8BA564C |
| Displayed name | 3-Phenylpropanoic acid |
| Canonical IUPAC name | 3-phenylpropanoic acid |
| Formula | C9H10O2 |
| Molecular weight | 150.18 |
| Charge | 0 |
| Number of atoms | 21 |
| SMILES | OC(=O)CCC1=CC=CC=C1 |
| PubChem CID | 107 |
| CAS RN | 501-52-0 |
| Other names | 3-Phenylpropanoic acid • 3-phenylpropionic acid • 501-52-0 • beta-Phenylpropioic acid • NSC 9272 • .beta.-Phenylpropionic acid • Benzenepropanoic acid • Benzenepropionic acid • Benzylacetic acid • Dihydrocinnamic acid • NSC9272 • Phenylpropanoic acid • Phenylpropionic acid • W288918_ALDRICH • Phenylpropanoate • hydrocinnamic acid • 56670_FLUKA • HCI • 135232_ALDRICH • 3-Phenyl-propionic acid • C05629 • 4-09-00-01752 (Beilstein Handbook Reference) • AI3-00892 • BETA-PHENYLPROPIONIC ACID • BRN 0907515 • CCRIS 3199 • EINECS 207-924-5 • FEMA No. 2889 • Hydrocinnamic acid (8CI) • InChI=1/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11 • ST5308541 • AIDS-110926 • AIDS110926 |
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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