Package name: (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

Package ID: 1186
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:41
Modified at 2016-09-03 23:06:41

Abstract

The topology was generated using MOL2FF.

Chemical structure
General view

 Detailed view

References

No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

Files and history

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.

Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:06:41 | Modified at 2016-10-29 11:59:46 | [download zip]
Type Description Hash (SHA1)
Topology DHC-neutral.itp d3205327a71abd4bc02676c79607876faa904732
Structure DHC-neutral.pdb 9113e1f80914132a0e9613ee8f370c2f96784329

Compound details
Ligand code DHC
Molecule identifier 3ADB2FC2E77E934E
Displayed name (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
Canonical IUPAC name (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoic acid
Formula C9H8O4
Molecular weight 180.16
Charge 0
Number of atoms 21
SMILES OC(=O)\C=C\C1=CC(=C(O)C=C1)O
PubChem CID 689043
CAS RN 501-16-6
Other names (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid • 3-(3,4-dihydroxyphenyl)prop-2-enoic acid • (E)-3-(3,4-dihydroxyphenyl)acrylic acid • 3-(3,4-dihydroxyphenyl)acrylic acid • 71693-97-5 • 501-16-6 • SDCCGMLS-0002982.P003 • (2E)-3-(3,4-dihydroxyphenyl)acrylic acid • CHEBI:36281 • KBio2_002166 • KBio2_004734 • DivK1c_006624 • KBio2_007302 • (2E)-3-(3,4-Dihydroxyphenyl)-2-propenoic acid • AIDS-026339 • AIDS026339 • 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, (E)- • AI3-63211 • SpecPlus_000528 • InChI=1/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2 • SBB006475 • AR-360/40806927 • AIDS-002287 • AIDS002287 • Caffeic acid polymer • KOP • Spectrum4_001694 • 3,4-Dihydroxy-trans-cinnamate • C01197 • trans-Caffeate • SPECTRUM1503987 • (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid • 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)- (9CI) • 3-(3,4-Dihydroxyphenyl)-2-propenoic acid • CCRIS 847 • NCGC00022654-04 • HSDB 7088 • NSC 57197 • NSC623438 • MLS000069738 • SMR000058214 • CHEBI:16433 • C0625_SIGMA • (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid • trans-caffeic acid • 3-(3,4-Dihydroxyphenyl)-2-propenoic acid polymer • NCGC00022654-08 • KBio1_001568 • EINECS 206-361-2 • 60018_FLUKA • NCI60_004400 • 3-(3,4-Dihydroxyphenyl)-2-propenoic acid, homopolymer • KBioGR_001988 • Prestwick0_000902 • 60020_FLUKA • 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, homopolymer • 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)- • 3,4-Dihydroxybenzeneacrylic acid • 3-(3,4-Dihydroxy phenyl)-2-propenoic acid • 3-(3,4-Dihydroxyphenyl)propenoic acid • 4-(2prime-Carboxyvinyl)-1,2-dihydroxybenzene • 4-(2-Carboxyethenyl)-1,2-dihydroxybenzene • Cinnamic acid, 3,4-dihydroxy- • NSC57197 • SPBio_001643 • Caffeic acid dehydrogenation homopolymer • Spectrum2_001612 • KBioSS_002166 • Spectrum_001686 • SPBio_002943 • EU-0100208 • Prestwick1_000902

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)

Ligandbook is described in

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

Actions
Documentation
Support

"She's Not Bad, She's Just Genetically Mean" (Captain Beefheart)