Package name: 2-[4-[(Z)-1,2-di(phenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine

Package ID: 2872
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:45
Modified at 2016-09-03 23:10:45

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 23:10:45 | Modified at 2016-09-03 23:10:45 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL5_082.itp 2f7a9bbc6c0524cbce34ff4d8a9e2be2c11d24b3
Structure SAMPL5_082.pdb 1741cbd13f4c089ca2a60911fca520ffa2c06d12

Compound details
Ligand code CTX
Molecule identifier 3F7A758224DB8738
Displayed name 2-[4-[(Z)-1,2-di(phenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
Canonical IUPAC name 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethyl-ethanamine
Formula C26H29NO
Molecular weight 371.52
Charge 0
Number of atoms 57
SMILES N(CCOC1=CC=C(C=C1)C(\C2=CC=CC=C2)=C(/C3=CC=CC=C3)CC)(C)C
PubChem CID 2733526
CAS RN 10540-29-1
Other names 2-[4-[(Z)-1,2-di(phenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine • 2-[4-[(Z)-1,2-di(phenyl)but-1-enyl]phenoxy]-N,N-dimethyl-ethanamine • 2-[4-[(Z)-1,2-di(phenyl)but-1-enyl]phenoxy]ethyl-dimethyl-amine • 10540-29-1 • (Z)-2-[p-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethylethylamine • Lopac0_001203 • NCGC00024928-06 • BSPBio_000252 • IDI1_000258 • 1-p-.beta.-Dimethylamino-ethoxyphenyl-trans-1,2-diphenylbut-1-ene • BPBio1_000278 • AIDS-008877 • cMAP_000044 • T5648_SIGMA • IDI1_002170 • NSC727681 • trans-2-[4-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethylethylamine • (Z)-2-(para-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylamine • 2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine • CHEBI:41774 • NCGC00024928-04 • BSPBio_001150 • NCGC00024928-05 • (Z)-2-(4-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylethanamine • (Z)-2-(para-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylamine (IUPAC) • 1-p-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene • 1-para-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene • CCRIS 3275 • Citofen • Crisafeno • Diemon • EINECS 234-118-0 • Ethanamine, 2-(4-(1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethyl-, (Z)- • Ethylamine, N,N-dimethyl-2-(p-(1,2-diphenyl-1-butenyl)phenoxy)-, (Z)- • HSDB 6782 • ICI 47699 • Istubol • Oncomox • Retaxim • Tamizam • Tamoxen • Tamoxifen (Z) • Tamoxifen and its salts • Tamoxifene [INN-French] • Tamoxifeno [INN-Spanish] • Tamoxifenum [INN-Latin] • Valodex • trans-Tamoxifen • Prestwick3_000146 • Prestwick2_000146 • (Z)-2-(4-(1,2-diphenylbut-1-enyl)phenoxy)-N,N-dimethylethanamine • nchembio.76-comp1 • QTL1_000079 • AIDS008877 • nchembio732-comp3 • Spectrum5_002043 • Spectrum5_001417 • BSPBio_001982 • C07108 • Tamoxifen • NCGC00024928-01 • Tocris-0999 • TRANS FORM OF TAMOXIFEN • ,citrate

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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