Package name: 3-phenylprop-2-enoic acid

Package ID: 2452
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:38
Modified at 2016-09-03 23:09:38

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 23:09:38 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology TCA-neutral.itp 5e3dea2e836e43f479a072ab6e8781bd6bd94da2
Structure TCA-neutral.pdb 9fdaa8af1ffb2615a436a3256c28912f736f856c

Compound details
Ligand code TCA
Molecule identifier 261CAABBB9A29E8C
Displayed name 3-phenylprop-2-enoic acid
Canonical IUPAC name (E)-3-phenylprop-2-enoic acid
Formula C9H8O2
Molecular weight 148.16
Charge 0
Number of atoms 19
SMILES OC(=O)\C=C\C1=CC=CC=C1
PubChem CID 444539
CAS RN 102-94-3
Other names 3-phenylprop-2-enoic acid • (E)-3-phenylprop-2-enoic acid • (E)-3-phenylacrylic acid • 3-Phenylacrylic acid • 621-82-9 • 140-10-3 • 102-94-3 • (E)-Cinnamic acid • 2-Propenoic acid, 3-phenyl-, (E)- • Cinnamic acid, (E)- • NSC44010 • trans-.beta.-Carboxystyrene • trans-3-Phenyl-2-propenoic acid • trans-3-Phenylacrylic acid • NCGC00165979-01 • CHEBI:27386 • beta-phenylacrylic acid • (2E)-3-phenyl-2-propenoic acid • (2E)-3-phenylacrylic acid • (Z)-Cinnamic acid • 2-Propenoic acid, 3-phenyl-, (Z)- • Allocinnamic acid • Cinnamic acid, (Z)- • Isocinnamic acid • NSC174025 • Benzylideneacetic acid • cis-Cinnamic acid • (2E)-3-phenylprop-2-enoic acid • cis-.beta.-Carboxystyrene • STK286093 • InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11 • AIDS017619 • 133760_ALDRICH • 96340_FLUKA • Benzenepropenoic acid • CHEBI:35697 • PHENYLETHYLENECARBOXYLIC ACID • NSC623441 • trans-Zimtsaeure • (E)-3-Phenyl-2-propenoic acid • 4-09-00-02002 (Beilstein Handbook Reference) • AI3-23709 • BRN 1905952 • CCRIS 3190 • EINECS 205-398-1 • NSC 44010 • trans-beta-Carboxystyrene • AI3-00891 • Acidum cinnamylicum • BRN 0507757 • 2-Propenoic acid, 3-phenyl- • 3-Phenyl-2-propenoic acid • 3-Phenylpropenoic acid • NSC9189 • Phenylacrylic acid • WLN: QV1U1R • Zimtsaeure • tert-.beta.-Phenylacrylic acid • trans-3-Phenylpropensaeure • C00423 • trans-Cinnamate • trans-Cinnamic acid • Cinnamic acid (natural) • Cinnamylic acid • C10438 • Cinnamic acid • W228818_ALDRICH • EINECS 210-708-3 • C80857_ALDRICH • FEMA No. 2288 • W228826_ALDRICH • Kyselina skoricove [Czech] • AIDS-017619 • NSC 9189 • Zimtsaeure [German]

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

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