Package name: 4-(2-Aminoethyl)phenol

Package ID: 762
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:45
Modified at 2016-09-03 23:05:45

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 23:05:45 | Modified at 2016-09-03 23:05:45 | [download zip]
Type Description Hash (SHA1)
Topology AEF-neutral.itp 9964fd21e2f7e0af24ffe88d3bfa0f4a036654a1
Structure AEF-neutral.pdb 307f6cef7597759d03682bd450778d795be6d2a0

Compound details
Ligand code AEF
Molecule identifier 43B93C3F5AADBFD4
Displayed name 4-(2-Aminoethyl)phenol
Canonical IUPAC name 4-(2-azanylethyl)phenol
Formula C8H11NO
Molecular weight 137.18
Charge 0
Number of atoms 21
SMILES NCCC1=CC=C(O)C=C1
PubChem CID 5610
CAS RN 51-67-2
Other names 4-(2-Aminoethyl)phenol • 51-67-2 • Biomol-NT_000075 • NCGC00063825-04 • KBio2_006829 • T90344_ALDRICH • KBio2_001693 • Spectrum4_001801 • KBioSS_001693 • InChI=1/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H • Tyramin • KBio3_001665 • 4-13-00-01788 (Beilstein Handbook Reference) • KBio2_004261 • SPECTRUM210400 • .alpha.-(4-Hydroxyphenyl)-.beta.-aminoethane • .beta.-(4-Hydroxyphenyl)ethylamine • 2-(4-Hydroxyphenyl)ethylamine • 4-Hydroxy-.beta.-phenylethylamine • 4-Hydroxyphenethylamine • 4-Hydroxyphenylethylamine • Benzeneethanamine, 4-hydroxy- • NSC249188 • Phenethylamine, p-hydroxy- • Phenol, 4-(2-aminoethyl)- • Phenol, p-(2-aminoethyl)- • Systogene • Tenosin-Wirkstoff • Tocosine • Tyrosamine • Uteramine • WLN: Z2R DQ • p-(2-Aminoethyl)phenol • p-.beta.-Aminoethylphenol • p-Hydroxy-.beta.-phenethylamine • p-Hydroxyphenethylamine • p-Hydroxyphenylethylamine • p-Tyramine • alpha-(4-Hydroxyphenyl)-beta-aminoethane • 93810_FLUKA • BRN 1099914 • beta-Hydroxyphenylethylamine • DivK1c_000918 • NINDS_000918 • to_000085 • SPBio_000696 • p-beta-Aminoethylphenol • Oprea1_294339 • NCGC00063825-05 • MLS000079096 • Spectrum5_000501 • Spectrum2_000738 • NCGC00063825-07 • 51-67-2 (FREE BASE) • 59880-97-6 (HCL) • BPBio1_001394 • AIDS018687 • KBio1_000918 • KBioGR_002405 • EINECS 200-115-8 • SGCUT00017 • CHEBI:15760 • BSPBio_002445 • IDI1_000918 • BB_NC-1362 • SMR000059295 • 2-(p-Hydroxyphenyl)ethylamine • C00483 • Tyramine • NCGC00016011-01 • Spectrum3_000693 • Lopac-T-2879 • AIDS-018687 • Lopac0_001136 • HSDB 2132 • NCGC00063825-08 • NSC 249188 • Spectrum_001213

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

"Your Bones Got a Little Machine" (Pixies)