| Package ID: 1387 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:07:09 |
| Modified at | 2016-09-03 23:07:09 |
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 | FER-neutral.itp | 8f229319c053db93aee5ae2bcd5fff577e3b62ec |
| Structure | FER-neutral.pdb | 332490326ed047f8c61c5e485fd9a025bea1939c |
Compound details |
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| Ligand code | FER |
| Molecule identifier | 37B15CBD107A9041 |
| Displayed name | (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid |
| Canonical IUPAC name | (E)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoic acid |
| Formula | C10H10O4 |
| Molecular weight | 194.19 |
| Charge | 0 |
| Number of atoms | 24 |
| SMILES | C(=O)(O)\C=C\C1=CC(=C(O)C=C1)OC |
| PubChem CID | 445858 |
| CAS RN | 537-98-4 |
| Other names | (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid • 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid • (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoic acid • 3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoic acid • (E)-3-(4-hydroxy-3-methoxy-phenyl)acrylic acid • 3-(4-hydroxy-3-methoxy-phenyl)acrylic acid • 537-98-4 • 97274-61-8 • 1135-24-6 • Spectrum_001256 • KBio1_001587 • NCGC00094889-01 • 3-methoxy-4-hydroxy-trans-cinnamic acid • CHEBI:17620 • Spectrum3_001434 • KBioGR_002459 • CINNAMIC ACID,4-HYDROXY,3-METHOXY FERULIC ACID • 128708_ALDRICH • 3-Methoxy-4-hydroxy-trans-cinnamate • 3-methoxy-4-hydroxycinnamic acid • 4-Hydroxy-3-methoxycinnamic acid • FERULIC-ACID • Ferulate • caffeic acid 3-methyl ether • ferulic acid • DivK1c_006643 • C01494 • W518301_ALDRICH • (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid • 3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid homopolymer • Spectrum4_001897 • Spectrum2_001394 • CCRIS 7575 • Ferulic acid dehydrogenation homopolymer • SPECTRUM1501017 • AIDS-017864 • MLS001066385 • SMR000112202 • SBB000326 • 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (E)- • AIDS017864 • NCGC00094889-02 • NCI60_002312 • Spectrum5_000554 • KBioSS_001736 • 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)- • 3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid • 3-(4-Hydroxy-3-methoxyphenyl)acrylic acid • Cinnamic acid, 4-hydroxy-3-methoxy- • NSC2821 • SDCCGMLS-0066667.P001 • KBio2_001736 • 4-Hydroxy-3-methoxy cinnammic acid • CCRIS 3256 • Cinnamic acid, 4-hydroxy-3-methoxy- (8CI) • Coniferic acid • EINECS 214-490-0 • NSC 2821 • NSC 51986 • NSC 674320 • 46278_FLUKA • NCGC00094889-03 • InChI=1/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13 • BSPBio_003168 • FER • KBio2_004304 • KBio2_006872 • SPBio_001408 • SpecPlus_000547 • KBio3_002388 • FERULOATE • NSC51986 • (E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid • (E)-4prime-Hydroxy-3prime-methoxycinnamic acid • (E)-Ferulic acid • 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (E)- (9CI) • Cinnamic acid, 4-hydroxy-3-methoxy-, (E)- • Cinnamic acid, 4-hydroxy-3-methoxy-, trans- • EINECS 208-679-7 • FERULIC ACID (TRANS) • Ferulic acid, trans- • trans-4-Hydroxy-3-methoxycinnamic 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
"They Were So Quiet About It" (Pixies)
