| Package ID: 491 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:05:09 |
| Modified at | 2016-09-03 23:05:09 |
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 | 2HC-neutral.itp | bbab3d5a63c2b38db114b5f5d611c6b766bc72d4 |
| Structure | 2HC-neutral.pdb | 9758e4b1bbecc8c0169697dada38ddbd7d4a1491 |
Compound details |
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| Ligand code | 2HC |
| Molecule identifier | D54D4F1445D30724 |
| Displayed name | (E)-3-(2-hydroxyphenyl)prop-2-enoic acid |
| Canonical IUPAC name | (E)-3-(2-hydroxyphenyl)prop-2-enoic acid |
| Formula | C9H8O3 |
| Molecular weight | 164.16 |
| Charge | 0 |
| Number of atoms | 20 |
| SMILES | OC(=O)\C=C\C1=C(O)C=CC=C1 |
| PubChem CID | 637540 |
| CAS RN | 583-17-5 |
| Other names | (E)-3-(2-hydroxyphenyl)prop-2-enoic acid • 3-(2-hydroxyphenyl)prop-2-enoic acid • (E)-3-(2-hydroxyphenyl)acrylic acid • 3-(2-hydroxyphenyl)acrylic acid • 583-17-5 • 614-60-8 • 2-Coumarate • 2-Coumaric acid • 2-Propenoic acid, 3-(2-hydroxyphenyl)-, (2E)- • C03549 • o-Coumaric acid • BRN 1100900 • (E)-3-(2-Hydroxyphenyl)-2-propenoic acid • EINECS 210-386-4 • NSC 32952 • Cinnamic acid, o-hydroxy- • C01772 • trans-2-Hydroxycinnamate • trans-2-Hydroxycinnamic acid • 2-Propenoic acid, 3-(2-hydroxyphenyl)-, (E)- • 2-Hydroxycinnamic acid, (E)- • 2-Propenoic acid, 3-(2-hydroxyphenyl)-, (E)- (9CI) • Cinnamic acid, o-hydroxy-, (E)- • NSC32952 • WLN: QV1U1R BQ • o-Hydroxy-trans-cinnamic acid • trans-o-Coumaric acid • 4-10-00-00999 (Beilstein Handbook Reference) • (2E)-3-(2-hydroxyphenyl)prop-2-enoic acid • (E)-2-hydroxycinnamic acid • CCRIS 5834 • CHEBI:18125 • (2E)-3-(2-hydroxyphenyl)-2-propenoic acid • trans-2-coumaric acid • trans-o-Hydroxycinnamic acid • (E)-o-Hydroxycinnamic acid • (2E)-3-(2-HYDROXYPHENYL)ACRYLIC ACID • 2HC • 2-hydroxycinnamic acid • CHEBI:18176 • 28170_FLUKA • EINECS 209-500-5 • 2-propenoic acid, 3-(2-hydroxyphenyl)- • CINNAMIC ACID,2-HYDROXY (TRANS) • ST5331812 • 2-Hydroxycinnamic acid, predominantly trans • H22809_ALDRICH • InChI=1/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12 |
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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