Package name: 4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol

Package ID: 1170
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:39
Modified at 2016-09-03 23:06:39

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 23:06:39 | Modified at 2016-10-29 11:59:46 | [download zip]
Type Description Hash (SHA1)
Topology DES.itp 91a726ca1307e6f6d29e693fdfb5fcb96b1e02b7
Structure DES.pdb c091ef35c9824bf544da91a8542c9a23b6aabc46

Compound details
Ligand code DES
Molecule identifier BD53FB4BA81207E3
Displayed name 4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
Canonical IUPAC name 4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
Formula C18H20O2
Molecular weight 268.35
Charge 0
Number of atoms 40
SMILES C1(=CC=C(C=C1)\C(=C(\C2=CC=C(O)C=C2)CC)CC)O
PubChem CID 448537
CAS RN 56-53-1
Other names 4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol • 4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol • 4-[(E)-1-ethyl-2-(4-hydroxyphenyl)but-1-enyl]phenol • 4-[1-ethyl-2-(4-hydroxyphenyl)but-1-enyl]phenol • 56-53-1 • 8026-45-7 • 8028-09-9 • 8030-34-0 • 8049-42-1 • 8053-00-7 • 6898-97-1 • 22610-99-7 • Stilbestrol • Stilbestrol, diethyl- • Stilbestrone • Stilbetin • Stilboefral • Stilboestroform • Stilboestrol • Stilbofolin • Stilkap • Synestrin • Synthoestrin • Synthofolin • Syntofolin • TRANS-DIETHYSTILBESTEROL • Vagestrol • WLN: QR DY2&UY2&R DQ • neo-Oestranol 1 • trans-.alpha.,.alpha.prime-Diethyl-4,4prime-stilbenediol • trans-.alpha.,.alpha.prime-diethyl-4-4prime-stilbenediol • trans-Diethylstilbesterol • trans-Diethylstilbestrol • trans-Diethylstilboesterol • NCGC00090749-01 • Prestwick1_000756 • 4,4prime-Stilbenediol, alpha,alphaprime-diethyl-, (Z)- • KBioGR_001083 • NCGC00090749-04 • BSPBio_000772 • KBio1_000519 • D4628_SIGMA • D00577 • Spectrum2_000148 • Prestwick0_000756 • SPBio_002711 • AI3-17297 • Phenol, 4,4prime-(1,2-diethyl-1,2-ethenediyl)bis- • Diethylstilbestrol (USP/INN) • NINDS_000519 • Stilbestrol (TN) • Prestwick_1070 • 4,4prime-(3E)-hex-3-ene-3,4-diyldiphenol • (E)-3,4-Bis(4-hydroxyphenyl)-3-hexene • (E)-4,4prime-(1,2-Diethyl-1,2-ethenediyl)bisphenol • (E)-Diethylstilbestrol • 4,4prime-Dihydroxy-alpha,beta-diethylstilbene • 4,4prime-Stilbenediol, alpha,alphaprime-diethyl-, (E)- • 4,4prime-Stilbenediol, alpha,alphaprime-diethyl-, (E)- (8CI) • 4-06-00-06856 (Beilstein Handbook Reference) • Acnestrol • BRN 2056095 • CCRIS 240 • Climaterine • Diaethylstilboestrolum • Dibestrol • Dibestrol prime2prime premix • Dicorvin • Diethylstilbestrol [Nonsteroidal oestrogens] • Diethylstilbestrol [USAN:INN] • Diethylstilbestrolum [INN-Latin] • Dietilestilbestrol [INN-Spanish] • Dietilestilbestrol [Spanish] • Dietilstilbestrolo [DCIT] • E-Diethylstilbestrol • EINECS 200-278-5 • Estilbin MCO • Gynopharm • HSDB 3060 • Idroestril • Menostar • Oestrol vetag • Oestromensil • Oestromon • Phenol 4,4prime-(1,2-diethyl-1,2-ethenediyl)bis-, (E)- • Phenol, 4,4prime-((1E)-1,2-diethyl-1,2-ethenediyl)bis- • Protectona • RCRA waste no. U089 • RCRA waste number U089 • Sedestran • Sintestrol • Stibilium • Stilbol • Tampovagan stilboestrol • Tylosterone • alpha,alphaprime-Diethyl-(E)-4,4prime-stilbenediol • alpha,alphaprime-Diethylstilbenediol • trans-4,4prime-(1,2-Diethyl-1,2-ethenediyl)bisphenol • Phenol, 4,4prime-(1,2-diethyl-1,2-ethylenediyl)bis-, (Z)- (9CI) • Spectrum_000940 • BSPBio_002201 • IDI1_000519 • cis-Diethylstilbesterol • 46207_RIEDEL • Spectrum5_000799 • SPECTRUM1500244 • NCGC00090749-02 • NCGC00090749-03 • SPBio_000256 • Spectrum3_000391 • C07620 • Diethylstilbestrol • (E)-4,4prime-(hex-3-ene-3,4-diyl)diphenol • nchembio.76-comp3 • diethylstilbestrol (DES) • Prestwick2_000756 • Oprea1_042748 • (Z)-4,4prime-(1,2-Diethyl-1,2-ethylenediyl)bisphenol • MLS000028447 • SMR000058263 • cis-Des • KBioSS_001420 • cis-Diethylstilbestrol • cis-alpha,alphaprime-Diethyl-4,4prime-stilbenediol • Spectrum4_000512 • ZINC00001290 • Prestwick3_000756 • CHEBI:41922 • KBio2_001420 • KBio2_003988 • BPBio1_000850 • KBio2_006556 • KBio3_001421 • 218944_ALDRICH • Diethylstilbestrol, mixture of cis and trans • DivK1c_000519 • STOCK1S-10082 • .alpha.,.alpha.prime-Diethyl-4,4prime-stilbenediol • .alpha.,.alpha.prime-Diethylstilbenediol • 3,4prime(4,4prime-Dihydroxyphenyl)hex-3-ene • 3,4-Bis(p-hydroxyphenyl)-3-hexene • 3-Hexene,3,4-bis(p-hydroxyphenyl)- • 4,4prime-(1,2-Diethyl-1,2-ethenediyl)bisphenol • 4,4prime-Dihydroxy-.alpha.,.beta.-diethylstilbene • 4,4prime-Dihydroxydiethylstilbene • 4,4prime-Stilbenediol, .alpha.,.alpha.prime-diethyl- • 4,4prime-Stilbenediol, .alpha.,.alpha.prime-diethyl-, (E)- • 4,4prime-Stilbenediol, .alpha.,.alpha.-diethyl- • 4,4prime-Stilbenediol, 2,2prime-diethyl- • Agostilben • Antigestil • Bio-des • Bufon • Comestrol • Comestrol estrobene • Cyren • Cyren A • DES • DES (synthetic estrogen) • Daweprimes destrol • Desma • Di-Estryl • DiBestrol "2" Premix • DiBestrol 2 Premix • Diastyl • Diethylstilbesterol • Diethylstilboesterol • Dietilestilbestrol • Distilbene • Domestrol • Dyestrol • Estilbin primeprimeMCOprimeprime • Estrobene • Estromenin • Estrosyn • Fonatol • Grafestrol • Hi-Bestrol • Iscovesco • Makarol • Menostilbeen • Micrest • Microest • Milestrol • NSC-3070 • NSC3070 • Neo-Oestranol I • OeKolp • Oestrogenine • Oestromenin • Oestromensyl • Oestromienin • Pabestrol • Palestrol • Percutatrine oestrogenique iscovesco • Phenol, 4,4prime-(1,2-diethyl-1,2-ethenediyl)bis-, (E)- • Rumestrol 1 • Rumestrol 2 • STIL • Serral • Sexocretin • Sibol • Stil-Rol

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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