Package name: 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol

Package ID: 2419
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:33
Modified at 2016-09-03 23:09:33

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 23:09:33 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology STL.itp 76d4ec568478033a45024d42dd0dd69b7a4c90c6
Structure STL.pdb a592c99837adcccd77e8febb44c7d8c092a5f1aa

Compound details
Ligand code STL
Molecule identifier 5F40220900BA53BB
Displayed name 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
Canonical IUPAC name 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
Formula C14H12O3
Molecular weight 228.25
Charge 0
Number of atoms 29
SMILES OC1=CC=C(C=C1)\C=C\C2=CC(=CC(=C2)O)O
PubChem CID 445154
CAS RN 501-36-0
Other names 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol • 5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol • 5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol • 5-[2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol • 5-[(E)-2-(4-hydroxyphenyl)vinyl]resorcinol • 5-[2-(4-hydroxyphenyl)vinyl]resorcinol • 501-36-0 • 31100-06-8 • MolMap_000045 • NCGC00024003-06 • NCGC00024003-07 • IDI1_002152 • Prestwick2_000508 • Prestwick3_000508 • 1,3-Benzenediol, 5-(2-(4-hydroxyphenyl)ethenyl)-, (E)- • 3,4prime,5-Stilbenetriol • 3,5,4prime-Trihydroxystilbene • NSC 327430 • SDCCGMLS-0002998.P003 • NCGC00024003-00 • ST057251 • KBioSS_001628 • ZINC00006787 • KBio2_001628 • KBio2_004196 • KBio2_006764 • SMP1_000257 • 3,5-Dihydroxy-4prime-methoxystilbene • BPBio1_000479 • 3,4prime,5-Trihydroxystilbene • C03582 • Resveratrol • to_000079 • Prestwick0_000508 • (E)-5-[2-(4-hydroxyphenyl)ethenyl]-1,3-benzendiol • 3,5,4prime-Trihydroxy-trans-stilbene • 31100-06-8 (DELETED) • AIDS-025474 • AIDS025474 • RV • Spectrum3_001821 • 34092_RIEDEL • 3,4′,5-Trihydroxy-trans-stilbene • 5-[(1E)-2-(4-Hydroxyphenyl)ethenyl]-1,3-benzenediol • R5010_SIGMA • Spectrum4_001896 • NSC327430 • DivK1c_006487 • STL • CHEBI:45713 • Lopac0_001111 • NCI60_002840 • NCGC00024003-08 • Prestwick1_000508 • (E)-5-(2-(4-hydroxyphenyl)ethenyl)-1,3-benzenediol • (E)-resveratrol • 5-[(1E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol • SPBio_002356 • BSPBio_000435 • CHEBI:27881 • NCGC00024003-04 • KBio3_000847 • KBio3_000848 • EU-0101111 • KBioGR_002457 • SGCUT00007 • BSPBio_003461 • Bio2_000877 • Spectrum5_000552 • BSPBio_001114 • KBio3_002965 • SPECTRUM1502223 • trans-3,4′,5-Trihydroxystilbene • SpecPlus_000391 • KBioGR_000454 • KBioSS_000454 • RM-1812 • SRT-501 • trans-Resveratrol • Spectrum2_001497 • MLS000069735 • SMR000058206 • Spectrum_001148 • KBio2_000454 • KBio1_001431 • KBio2_003022 • KBio2_005590 • Bio2_000397 • SPBio_001513 • Oprea1_727238 • InChI=1/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1 • Prestwick_619

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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